Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
디벤조티아질 디설파이드
디벤조티아질디설파이드 · 이황화벤조티아질 · 2,2'-다이티오비스(벤조티아졸) · Altax · 다이(벤조티아졸-2-일) 다이설파이드 · 벤조티아졸일 다이설파이드 · MBTS · 2,2
식별자 및 물리적 특성
| CAS No. | 120-78-5 |
|---|---|
| 분자식 | C14H8N2S4 |
| 평균 분자량 | 332.5 g/mol |
| 단동위원소 질량 | 331.95703226 g/mol |
| SMILES | c1ccc2sc(SSc3nc4ccccc4s3)nc2c1 |
| InChIKey | AFZSMODLJJCVPP-UHFFFAOYSA-N |
| PubChem CID | 8447 |
| ChEMBL | CHEMBL508112 |
| ChEBI | CHEBI:53239 |
| EC No. | 204-424-9 |
| DTXSID | DTXSID1020146 |
| 현지명 | 디벤조티아질 디설파이드 |
화학 및 물리적 성질
| XLogP | 5.6 |
|---|---|
| 극성 표면적 | 133 |
| 수소 결합 공여자 수 | 0 |
| 수소 결합 수용자 수 | 6 |
| 회전 가능 결합 수 | 3 |
| 무거운 원자 수 | 20 |
| 형식 전하 | 0 |
| 복잡도 | 311 |
| Polymers | Plastics & Rubber -> Rubber Additives |
| SpringerMaterials Properties | Diamagnetic susceptibility |
| LogP(분배 계수) | 4.5 |
| 냄새 | ODORLESS미색 내지 크림색의 분말 또는 가벼운 냄새가 나는 과립제 |
| 밀도 | 1.54 (NTP, 1992) - Denser than waterwill sink1.50Density (at 20 °C): 1.5 g/cm³ |
| Color/Form | PALE YELLOW NEEDLES FROM BENZENEFREE-FLOWING POWDERCream to off-white powder or pellets |
| 용해도 | less than 0.1 mg/mL at 70 °F (NTP, 1992)INSOLUBLE IN WATERAT 25 °C LESS THAN 0.5 G/100 ML ACETONE OR BENZENE, 0.2 G/100 ML CARBON TETRACHLORIDE, 0.5 G/100 ML NAPHTHA, 0.2 G/100 ML ALCOHOL, 0.2 G/100 ML ETHERSOMEWHAT MORE SOL IN CHLOROFORM THAN CARBON TETRACHLORIDEIn water, <10mg/LSolubility in water: very poor0.01g/L |
| 인화점 | 518 °F (NTP, 1992)257 °C271°C |
| Endocrine Disruptors | Potential endocrine disrupting compound |
| Decomposition | WHEN HEATED TO DECOMPOSITION, SUCH MATERIALS CAN EVOLVE HIGHLY TOXIC FUMES CONTAINING SO(X). /SULFUR COMPD/ |
| 녹는점 | 334 °F (NTP, 1992)180 °CMP: 168 °C MIN /COMMERCIAL PRODUCT/177-180 °C (lit.) |
| Food Contact Substances | FCS -> FDA Inventory of Food Contact Substances Listed in 21 CFR |
| 끓는 점 | 532.5±33.0 °C(Predicted) |
| 증기압 | 0Pa at 25℃ |
| 굴절률 | 1.5700 (estimate) |
| 저장 조건 | Keep in dark place,Sealed in dry,Room Temperature |
| 물리적 상태 | powder to crystal |
| pKa(산도 계수) | -0.58±0.10(Predicted) |
| 색상 | 크림~담황색 분말 |
| 용해도 | 21 ºC에서 <0.01g/100mL |
| Merck | 14,3370 |
| 헨리 상수 | 4.2×107 mol/(m3Pa) at 25℃, HSDB (2015) |
| InChI | 1S/C14H8N2S4/c1-3-7-11-9(5-1)15-13(17-11)19-20-14-16-10-6-2-4-8-12(10)18-14/h1-8H |
| InChIKey | AFZSMODLJJCVPP-UHFFFAOYSA-N |
| SMILES | S(Sc1nc2ccccc2s1)c3nc4ccccc4s3 |
| LogP(분배 계수) | 4.5 at 20℃ |
| NIST | Benzothiazyl disulfide(120-78-5) |
| EPA | 2,2'-Dithiobisbenzothiazole (120-78-5) |
화학적 성질
yellow amorphous powder
안전 및 규제
| GHS 분류 | WarningH317: May cause an allergic skin reaction [Warning Sensitization, Skin]P261, P272, P273, P280, P302+P352, P321, P333+P317, P362+P364, P391, and P501 (click each P-code to see the statement)H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin] |
|---|---|
| 규제 정보 | Chemical: Benzothiazole, 2,2'-dithiobis-Benzothiazole, 2,2'-dithiobis- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzothiazole, 2,2'-dithiobis- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)Status: Active Update: 29-09-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/148842,2'-Dithiobisbenzothiazole: Does not have an individual approval but may be used under an appropriate group standard |
| 기타 안전 정보 | IMAP assessments - Benzothiazole, 2,2'-dithiobis-: Human health tier I assessment |
| 운송 라벨(DOT) | Class 9 |
| 화재 위험 | This chemical is combustible. (NTP, 1992)Combustible. Gives off irritating or toxic fumes (or gases) in a fire. Finely dispersed particles form explosive mixtures in air. |
| 건강 유해성 | SYMPTOMS: Symptoms of exposure to this compound include skin and eye irritation. |
| 유해성 요약 | A skin, eye, and respiratory tract irritantMay cause skin sensitizationCan be absorbed through skin[ICSC] May cause skin sensitization[HSDB] A skin and eye irritant[CAMEO] May cause skin sensitization[eChemPortal: ESIS] May cause irritationMay cause skin and respiratory sensitization after prolonged contact[MSDSonline] See Mercapto mix. |
| 반응성 그룹 | Amines, Phosphines, and Pyridines |
| EC 분류 | Symbol: Xi, NR: 31-43-50/53S: (2)-36/37-60-61 |
| UN 분류 | UN Hazard Class: 9UN Pack Group: III |
| Special Reports | USEPA/OTSChemical Hazard Information Profile: Marcaptobenzothiazole Disulfide (MBTS) (Draft) (1983)Grandjean E (ed)Ergonomics and Health in Modern Offices. Taylor & Francis p.1-18 (1984). Toxicological effects of office machines and material are examined. Sensitizing substances include dibenzthiazyl disulfide. |
| Reactivity Profile | 2,2'-DITHIOBISBENZOTHIAZOLE is incompatible with strong oxidizers. (NTP, 1992). |
| Chemical Dangers | Decomposes on burning. This produces toxic and corrosive gases including carbon oxides, nitrogen oxides and sulfur oxides. Reacts with strong oxidants. This produces toxic and corrosive gases including carbon oxides, nitrogen oxides, sulfur oxides and hydrogen sulfide. |
| 소화 | Fires involving this material can be controlled with a dry chemical, carbon dioxide or Halon extinguisher. A water spray may also be used. (NTP, 1992)Use water spray, dry powder, foam, carbon dioxide. |
| 응급 조치 | Fresh air, rest.Wear protective gloves when administering first aid. Remove contaminated clothes. Rinse and then wash skin with water and soap.First rinse with plenty of water for several minutes (remove contact lenses if easily possible), then refer for medical attention.Rinse mouth. |
| 응급 처치 | EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop. |
| 안전 보관 | Store only in original container. Separated from strong oxidants. Store in an area without drain or sewer access. Provision to contain effluent from fire extinguishing. |
| 보관 조건 | MATERIALS WHICH ARE TOXIC AS STORED OR WHICH CAN DECOMPOSE INTO TOXIC COMPONENTS...SHOULD BE STORED IN A COOL WELL VENTILATED PLACE, OUT OF THE DIRECT RAYS OF THE SUN, AWAY FROM AREAS OF HIGH FIRE HAZARD, AND SHOULD BE PERIODICALLY INSPECTED. INCOMPATIBLE MATERIALS SHOULD BE ISOLATED... |
| 비화재 누출 대응 | SMALL SPILLS AND LEAKAGE: If you spill this chemical, FIRST REMOVE ALL SOURCES OF IGNITION, then dampen the solid spill material with toluene and transfer the dampened material to a suitable container. Use absorbent paper dampened with toluene t pick up any remaining material. Your contaminated clothing and the absorbent paper should be sealed in a vapor-tight plastic bag for eventual disposal. Solvent-wash all contaminated surfaces with toluene followed by washing with soap and water solution. All exposed surfaces should be analyzed for contamination. Do not reenter the contaminated area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned. |
| 처리 방법 | SRP: At the time of review, criteria for land treatment or burial (sanitary landfill) disposal practices are subject to significant revision. Prior to implementing land disposal of waste residue (including waste sludge), consult with environmental regulatory agencies for guidance on acceptable disposal practices. |
| 누출 처리 | Personal protection: face shield and particulate filter respirator adapted to the airborne concentration of the substance. Do NOT let this chemical enter the environment. Sweep spilled substance into covered sealable containers. If appropriate, moisten first to prevent dusting. Carefully collect remainder. Then store and dispose of according to local regulations. |
| Isolation and Evacuation | Excerpt from ERG Guide 171 [Substances (Low to Moderate Hazard)]: |
| Eye Prevention | Wear safety goggles. |
| Fire Prevention | NO open flames. PREVENT DISPERSION OF DUST. Prevent deposition of dust. Closed system, dust explosion-proof electrical equipment and lighting. |
| Inhalation Risk | Evaporation at 20 °C is negligiblea nuisance-causing concentration of airborne particles can, however, be reached quickly. |
| 환경 거동 | TERRESTRIAL FATE: When released to soil, 2,2'-dibenzothiazyl disulfide will be categorized as immobile(3) based on estimated Koc values ranging from 10,960 to 755,000 (1,2). The rate of biodegradation in soil is probably slow (0.8% theoretical BOD in 2 weeks in an aqueous screening test using soil inoculum)(4).AQUATIC FATE: Volatilization of 2,2'-dibenzothiazyl disulfide from water will not be an important fate process based on an estimated Henry's Law Constant of 2.34X10-13(1,2). Insufficient data are available to predict the relative importance or rate of biodegradation in aquatic conditions although one aqueous screening biodegradation test would suggest slow biodegradation(SRC). Aquatic bioconcentration factors of 1.0-7.2 and 1.4-51 for concentrations of 0.2 mg/l and 0.02 mg/l, respectively, were measured for carp(3). Since 2,2'-dibenzothiazyl disulfide absorbs light >290 nm(4), it has the potential to photolyze, alhtough the kinetics of the potential photlysis are not known(SRC). It is possible that 2,2'-dibenzothiazyl disulfide will adsorb to sediment or particulate material in an aquatic system based on its estimated Koc(SRC).ATMOSPHERIC FATE: If released to the atmosphere, 2,2'- dibenzothiazyl disulfide will degrade in the ambient atmosphere by reaction with photochemically produced hydroxyl radicals with an estimated half-life of 1.3 hrs(1). |
| 유해 작용 | Skin Sensitizer - An agent that can induce an allergic reaction in the skin. |
| 노출 경로 | The substance can be absorbed into the body by inhalation of its aerosol, through the skin and by ingestion. |
| Signs and Symptoms | Redness. |
| ICSC Environmental Data | The substance is very toxic to aquatic organisms. The substance may cause long-term effects in the aquatic environment. It is strongly advised not to let the chemical enter into the environment because it is persistent. |
| Soil Adsorption/Mobility | Using a structure estimation method based on molecular connectivity indexes, the Koc for 2,2'-dibenzothiazyl disulfide can be estimated to be about 755,000(1). The Koc for 2,2'-dibenzothiazyl disulfide can be estimated to be about 10,960 based on an estimated water solubility of 0.187 mg/L at 25 °C and a regression derived equation(2). According to a suggested classification scheme(3), these estimated Koc values suggest that 2,2'-dibenzothiazyl disulfide is immobile in soil. |
| TSCA Test Submissions | The disposition of 2-mercaptobenzothiazole disulfide (MBTS) was evaluated in male and female Fischer 344 rats ingesting [14C] MBTS via gavage at a single dose of 51.1mg/kg or 0.438mg/kg. Four animals/sex were sacrificed at 8, 24, 48, 72 and 96 hours post treatment, at which time whole blood and plasma were also collected. Urine and feces was collected at 8, 24, 48, 72 and 96 hours. The primary route of elimination of the radioactivity during the 96 hour test period was via the urine, accounting for 72.1% to 106% of the administered radioactivity. Only 4.03% to 10.3% of the administered radioactivity was excreted in the feces over the 96 hour period. A small portion of the administered radioactivity (0.432 to 2.04% of dose) remained associated with the erythrocytes. Low dose animals had a greater percentage of the dose retained in whole blood and plasma relative to the high dose animals, indicating a saturation process at the high dose level. Although tissue was not examined, it was concluded that the data did not indicate that any appreciable amount of radioactivity is retained in the tissueThe disposition of 2-mercaptobenzothiazole disulfide (MBTS) was evaluated in male and female Fischer 344 rats receiving a single intravenous dose of 0.571mg/kg. Four rats/sex were sacrificed at 5min, 15min, 1hr, 2hr, 4hr, 24hr and 72hr post treatment, at which time whole blood and plasma were also collected. For rats sacrificed at 72 hours, urine and feces were collected at 8, 24, 48 and 72 hours. The primary route of elimination of radioactivity during the 72 hour test period was via the urine, accounting for 90.9 to 101% of the administered radioactivity. Only 3.79 to 15.1% of the administered radioactivity was excreted in the feces. A small portion of the administered radioactivity (1.52 to 1.96% of the dose) remained associated with the erythrocytes. Although tissue was not examined, it was concluded that the data did not indicate that any appreciable amounts of radioactivity is retained in the tissue. |
| Human Toxicity Excerpts | ACCELERATORS INCLUDE...BENZOTHIAZOLYL DISULFIDE... COMPD OF THIS GROUP ARE KNOWN SKIN SENSITIZERS & MAY BE PRESENT IN FINISHED RUBBERS IN TOXIC AMT.Three contact sensitizers in rubber products, ethylbutyl thiourea (EBT), 2-mercaptobenzothiazole (MBT) and 2,2-dithio-bis-benzothiazole (MBTS), /were studied/ to relate the amount of sensitizer eliciting allergic contact dermatitis to the quantity leaching from a product into various biological fluids: normal saline, human plasma and 3 synthetic sweat solutions of pH 5.5 to 7.5. To determine the amount of sensitizer remaining after leaching, Soxhlet extraction with acetonitrile was subsequently performed. High-performance liquid chromatography was used for chemical analysis. 12 MBT-sensitive patients were patch tested with serial dilutions of MBT and MBTS ln petrolatum. A Latin Square design was used in statistical analysis of variance of the patch test results. Large amounts of thioureas leached from 2 rubber articles eliciting thiourea dermatitis, the literature suggesting that these would have been well above the elicitation threshold. Leaching of MBTS was relatively greater than MBT into most media, whereas MBT was a more potent elicitor than MBTS at equivalent concentrations. The lowest eliciting concentration of MBT in 1 subject was 0.01%. Such information should prove helpful to manufacturers in designed products that do not release allergens sufficiently to cause reactions in consumers.Five cases of allergic contact dermatitis from rubber footwear were investigated by a combination of patch testing in patients and chemical analysis of causative rubber products. /This group of studies/ revealed 2-mercaptobenzothiazole (MBT) and benzothiazyl disulfide (MBTS) (typical allergenic accelerators) as causative chemicals in 3 cases from children's rubber shoes, ladies' rubber boots and ladies' canvas shoes. These 3 patients reacted to mercaptobenzothiazole type accelerators including MBT and MBTS. MBT and MBTS were determined in each item of causative footwear by chemical analysis including extraction by shaking with acetone-chloroform (1:1) mixture at room temperature and determination using reversed-phase high-performance liquid chromatography (R-HPLC). Subsequently, /an identification of/ styrenated phenol (SP) a newly found allergenic antioxidant as a causative chemical in a case from ladies canvas shoes. The patient reacted to SP but not to MBT and MBTS though SP, MBT and MBTS were determined in the causative shoes by gas chromatography (GC) GC-mass spectrometry (GC-MS) and HPLC. p-tert-butylphenol-formaldehyde resin (PTBP-F-R) (a known allergenic adhesive ingredient) as a causative chemical in a case from ladies sneakers /was also identified/. The patient reacted to PTBP-F-R but not to p-tert-butylphenol (PTBP), MBT and MBTS. These 4 compounds were determined in the causative sneakers by GC-MS and HPLC. /These/ studies revealed that not only known allergens such as MBT, MBTS and PTBP-F-R but also a newly found one such as SP were important causes of allergic contact dermatitis from rubber footwear.The case of miner who developed a contact hypersensitivity to a rubber chemical Pneumax-DM (2,2 -dibenzothiazyl disulfide) present in the cable to miner's lamp is described. The examination first indicated only a positive reaction to 2-mercaptobenzothiazole, patch to the miner's suit, rubber gloves, rubber boots and the cable being negative, which followed to a decision that the illness was not occupation-related. The skin occupational disease was then confirmed by analysis of personal history and catamnesis data, clinical course, and patch of the actual allergen 2,2'-dibenzothiazyl disulfide, which induced a positive erythema infiltration vesiculous reaction. The chemical is cleaved by hydrolysis giving two molecules of 2-mercaptobenzothiazole, which also provoked a positive reaction in the patient, thus exhibiting a group cross sensitivity. ... |
| Artificial Pollution Sources | 2,2'-Dibenzothiazyl disulfide's use as an accelerator for rubber production(1) could result in its release to the environment through various waste streams(SRC). |
| Environmental Biodegradation | In an aerobic closed bottle screening study using activated sludge and soil inoculum, 2,2'-dibenzothiazyl disulfide had a 2 week theoretical BOD of 0.8%(1). |
| Environmental Bioconcentration | Using a flow-through test system, 6-week BCFs for 2,2'-dibenzothiazyl disulfide of 1.0-7.2 and 1.4-51 were measured for concentrations of 0.2 mg/L and 0.02 mg/L, respectively, for carp(1). These experimental BCF values suggest that bioconcentration in aquatic organisms is not expected to be an important fate process(SRC). |
| Volatilization from Water/Soil | The Henry's Law constant for 2,2'-dibenzothiazyl disulfide can be estimated to be 2.34X10-13 atm-cu m/mole using a bond estimation method(1). This value of Henry's Law constant indicates that 2,2'-dibenzothiazyl disulfide is essentially non-volatile(2). |
| 수질 위해 등급(WGK) | 2 |
| TSCA 등재 상태 | TSCA listed |
| RTECS 번호 | DL4550000 |
| 운송 번호(UN) | UN 3077 9/PG 3 |
| 독성 | LD50 oral in rat: > 12gm/kg |
| 관세 코드 | 29342020 |
| 위험 문구(R) | 31-43-50/53 |
| 위험 표시 | Xi,N |
| 안전 문구(S) | 36/37-60-61 |
| 포장분류 | III |
| 위험 등급 | 9Aquatic Acute 1Aquatic Chronic 1Skin Sens. 1 |
| 기존화학 물질 | KE-09887 |
| 저장 분류 | 13 - Non Combustible Solids |
| 유해 물질 데이터 | 120-78-5(Hazardous Substances Data) |
용도
개요
Dibenzothiazyl disulfide is a rubber chemical used as a vulcanization accelerant. The most frequent occupational categories are metal industry, homemakers, health services and laboratories, and building industries.
용도
2,2’Dibenzothiazoyl Disulfide has the potential to combat HPV, acting as a zinc-ejecting inhibitor. It also can act as radical polymerization photo-initiators or co-initiators.
일반 설명
Cream to light yellow powder.