Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
테트라히드로티오펜-1,1-이산화물
설포레인 · 테트라하이드로싸이오펜-1,1-이산화물 · 테트라히드로티오펜-1,1-이산화물 · 테트라하이드로싸이오펜-1,1-이산화물(TETRAHYDROTHIOPHENE-1,1-DIOXIDE) · 1,1-다이옥소싸이오란 · 설포란 · 싸이클로테트라메틸렌 설폰 · 싸이클릭 테트라메틸렌 설폰
식별자 및 물리적 특성
| CAS No. | 126-33-0 |
|---|---|
| 분자식 | C4H8O2S |
| 평균 분자량 | 120.17 g/mol |
| 단동위원소 질량 | 120.0245005 g/mol |
| SMILES | O=S1(=O)CCCC1 |
| InChIKey | HXJUTPCZVOIRIF-UHFFFAOYSA-N |
| PubChem CID | 31347 |
| ChEMBL | CHEMBL3186899 |
| ChEBI | CHEBI:74794 |
| EC No. | 204-783-1 |
| DTXSID | DTXSID3027037 |
| 현지명 | 테트라히드로티오펜-1,1-이산화물 |
화학 및 물리적 성질
| XLogP | -0.8 |
|---|---|
| 극성 표면적 | 42.5 |
| 수소 결합 공여자 수 | 0 |
| 수소 결합 수용자 수 | 2 |
| 회전 가능 결합 수 | 0 |
| 무거운 원자 수 | 7 |
| 형식 전하 | 0 |
| 복잡도 | 128 |
| 물질 분류 | Other Classes -> Sulfur Compounds |
| SpringerMaterials Properties | Schoenflies notation |
| LogP(분배 계수) | log Kow= -0.77 |
| 냄새 | Odorless |
| 맛 | Slightly bitter taste |
| 밀도 | 1.26 at 86 °F (USCG, 1999) - Denser than waterwill sink1.2606 at 30 °C/4 °C1.261 @25 °C1.261 g/mL at 25 °C (lit.) |
| Viscosity | 10.34 centipoises at 30 °C |
| Color/Form | White or creamy white, crystalline powder |
| 용해도 | Partially miscible with octanes, olefins, naphthenesmiscible with water, Acetone, toluene at 30 °CFreely soluble in alcohol, soluble in dilute mineral acids>=100g/l 가용성 |
| 인화점 | 330 °F (USCG, 1999)177 °C (350 °F) (OPEN CUP) |
| 끓는 점 | 545 °F at 760 mmHg (USCG, 1999)285 °C285 °C @760 [mm Hg]104 °C/0.2 mmHg (lit.) 285 °C (lit.) |
| Decomposition | When heated to decomposition it emits toxic fumes of /sulfur oxide/. |
| 녹는점 | 20-26 °C (lit.) |
| 증기 밀도 | 4.2 (vs air) |
| 증기압 | 0.01 mm Hg ( 20 °C) |
| 굴절률 | n20/D 1.484(lit.) |
| 저장 조건 | Store below +30°C. |
| 물리적 상태 | 녹은 후에 액체 |
| 색상 | 맑은 노란색 |
| 용해도 | 녹는 |
| 비열 | Cp(liquid): 1.5 J/(g·K), at 25℃ |
| Merck | 14,8955 |
| BRN | 107765 |
| 헨리 상수 | 2.1×100 mol/(m3Pa) at 25℃, HSDB (2015) |
| 유전율 | 44.0 |
| 안정성 | 안정적인. 타기 쉬운. 강한 산화제와 호환되지 않습니다. |
| InChI | 1S/C4H8O2S/c5-7(6)3-1-2-4-7/h1-4H2 |
| InChIKey | HXJUTPCZVOIRIF-UHFFFAOYSA-N |
| SMILES | O=S1(=O)CCCC1 |
| LogP(분배 계수) | 0 at 20℃ |
| 표면장력 | 47.95 mN/m at 303.15K |
| NIST | Thiophene, tetrahydro-, 1,1-dioxide(126-33-0) |
| EPA | Sulfolane (126-33-0) |
화학적 성질
Sulfolane is a colorless oily liquid
안전 및 규제
| GHS 분류 | WarningH302: Harmful if swallowed [Warning Acute toxicity, oral]P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)DangerH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]P203, P264, P270, P280, P301+P317, P318, P330, P405, and P501 (click each P-code to see the statement) |
|---|---|
| 규제 정보 | Chemical: Thiophene, tetrahydro-, 1,1-dioxideThiophene, tetrahydro-, 1,1-dioxide is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Thiophene, tetrahydro-, 1,1-dioxide 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: 02-09-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/13657Sulpholane: Does not have an individual approval but may be used under an appropriate group standard |
| 운송 라벨(DOT) | Class 9 |
| 화재 위험 | Special Hazards of Combustion Products: Toxic, irritating gases may be generated in fires. (USCG, 1999) |
| 화재 가능성 | Combustible when exposed to heat or flame. |
| 건강 유해성 | Very mildly irritating to the eyes. (USCG, 1999) |
| 유해성 요약 | Not irritating or sensitizing to rabbit skinMildly irritating to rabbit eyesAll rats convulsed during aerosolized exposure in lethal-concentration studyConvulsions observed in sub-chronic inhalation studies of dogs and monkeys and clonic-tonic convulsions noted in rats exposed by oral and parenteral routesIntraperitoneal injection causes decreased metabolic rate and hypothermia in mice and ratsNo evidence of mutagenicity[HSDB] A mild eye irritant[Alfa Aesar MSDS] |
| 반응성 그룹 | Sulfonates, Phosphonates, and Thiophosphonates, Organic |
| Special Reports | USEPAChemical Hazard Information Profile Draft Report: Sulfolane (1984). Available data on the hazards of sulfolane is reviewed.European Chemicals BureauIUCLID Dataset, Tetrahydrothiophene 1,1-dioxide (126-33-0) (2000 CD-ROM edition). Available from the database query page: http://ecb.jrc.it/esis/esis.php as of June 27, 2005. |
| TSCA 요건 | Pursuant to section 8(d) of TSCA, EPA promulgated a model Health and Safety Data Reporting Rule. The section 8(d) model rule requires manufacturers, importers, and processors of listed chemical substances and mixtures to submit to EPA copies and lists of unpublished health and safety studies. Sulfolane is included on this list.Section 8(a) of TSCA requires manufacturers of this chemical substance to report preliminary assessment information concerned with production, exposure, and use to EPA as cited in the preamble in 51 FR 41329. |
| Reactivity Profile | Mixing SULFOLANE in equal molar portions with any of the following substances in a closed container caused the temperature and pressure to increase: chlorosulfonic acid and oleum [NFPA 1991]. With nitrating agents (nitronium tetrafluoroborate in sulfolane) very highly exothermic reactions are known to occur [J. Org. Chem., 1978, 43, 4677]. |
| 대기 기준 | This action promulgates standards of performance for equipment leaks of Volatile Organic Compounds (VOC) in the Synthetic Organic Chemical Manufacturing Industry (SOCMI). The intended effect of these standards is to require all newly constructed, modified, and reconstructed SOCMI process units to use the best demonstrated system of continuous emission reduction for equipment leaks of VOC, considering costs, non air quality health and environmental impact and energy requirements. Sulfolane is produced, as an intermediate or a final product, by process units covered under this subpart. |
| Air and Water Reactions | Water soluble. |
| 소화 | Fire Extinguishing Agents: Water, foam, dry chemicals, or carbon dioxide (USCG, 1999) |
| 응급 처치 | INGESTION: induce vomiting. |
| Firefighting Hazards | Poisonous gases are produced in fire. |
| 소화 절차 | Water or foam may cause frothing.Wear goggles and self-contained breathing apparatus. Extinguish with water, foam, dry chemical, or carbon dioxide. |
| 비화재 누출 대응 | Excerpt from ERG Guide 171 [Substances (Low to Moderate Hazard)]: |
| 처리 방법 | SRP: The most favorable course of action is to use an alternative chemical product with less inherent propensity for occupational exposure or environmental contamination. Recycle any unused portion of the material for its approved use or return it to the manufacturer or supplier. Ultimate disposal of the chemical must consider: the material's impact on air qualitypotential migration in soil or watereffects on animal, aquatic, and plant lifeand conformance with environmental and public health regulations. |
| Preventive Measures | SRP: The scientific literature for the use of contact lenses in industry is conflicting. The benefit or detrimental effects of wearing contact lenses depend not only upon the substance, but also on factors including the form of the substance, characteristics and duration of the exposure, the uses of other eye protection equipment, and the hygiene of the lenses. However, there may be individual substances whose irritating or corrosive properties are such that the wearing of contact lenses would be harmful to the eye. In those specific cases, contact lenses should not be worn. In any event, the usual eye protection equipment should be worn even when contact lenses are in place. |
| Isolation and Evacuation | Excerpt from ERG Guide 171 [Substances (Low to Moderate Hazard)]: |
| Protective Action Criteria (PAC) | 8.0 [mg/m3]88 [mg/m3]530 [mg/m3] |
| Personal Protective Equipment (PPE) | Goggles or face shieldrubber gloves. (USCG, 1999) |
| 상호 작용 | After oral or parenteral admin to rodents, analeptic effects of sulfolane were nearly additive with those of metrazol. When injected simultaneously with phenobarbital, it decr phenobarbital sleeping time in mice, but incr time when admin 1 hr before.Rats receiving sulfolane at 240-300 mg/kg, ip, 20 min before irradiation showed 3 times as many bone marrow karyocytes as did control animals after receiving 300-900 rads gamma-irradiation. Mice receiving 120-240 mg/kg showed twice as many as controls. |
| 생태독성 수치 | LC50 Carassius auratus (Goldfish, 6.2 +/-0.7 cm, approx 3.3 g) 4800 mg/L/24 hrstatic, aerated, dissolved oxygen >/= 4 mg/L, pH 6-8, 20 °CLC50 Gambusia affinis (Mosquitofish) 1930 mg/L/96 hr /Conditions of bioassay not specified in source examined/EC50 Selenastrum capricornutum (Algaegrowth inhibition) >1000 mg/L/96 hrstatic, 24 +/- 1 °C, constant illuminationEC50 Crassostrea gigas (Pacific oyster, embryoembryo larval test) 460 mg/L/24 hrstatic, artificial sea water, dissolved oxygen 6.8-7.1 mg/L, pH 7.9, 25 °CFor more Ecotoxicity Values (Complete) data for SULFOLANE (6 total), please visit the HSDB record page. |
| 환경 거동 | TERRESTRIAL FATE: Based on a classification scheme(1), Koc values in the range of 4-35 measured in aquifer material from a natural gas plant(2), indicates that sulfolane is expected to have very high mobility in soil(SRC). Volatilization of sulfolane from moist soil surfaces is expected to be an important fate process(SRC) given an estimated Henry's Law constant of 4.8X10-6 atm-cu m/mole(SRC), using a fragment constant estimation method(3). Sulfolane is not expected to volatilize from dry soil surfaces given a vapor pressure of 0.0062 mm Hg(4). Microcosms constructed of groundwater and sediment obtained from natural gas plants suggest that sulfolane degrades readily under aerobic conditions (half-lives of 2-3 days), but was shown to be recalcitrant under anaerobic conditions(5,6).AQUATIC FATE: Based on a classification scheme(1), Koc values in the range of 4-35 measured in aquifer material from a natural gas plant(2), indicates that sulfolane is not expected to adsorb to suspended solids and sediment(SRC). Volatilization from water surfaces is expected(3) based upon an estimated Henry's Law constant of 4.8X10-6 atm-cu m/mole (SRC), developed using a fragment constant estimation method(4). Using this Henry's Law constant and an estimation method(3), volatilization half-lives for a model river and model lake are 6 and 64 days, respectively(SRC). Sulfolane is not expected to undergo hydrolysis in water due to the lack of hydrolyzable functional groups(3). According to a classification scheme(5), BCF values of <13, measured in carp(6) suggest that bioconcentration in aquatic organisms is low(SRC). Sulfolane did not pass the OECD ready biodegradation test(6), suggesting that biodegradation will not be fast. However, aquifer slurries constructed with soil and groundwater from a natural gas plant were shown to be capable of degrading sulfolane under aerobic conditions (half-lives of approximately 2-3 days)no degradation was observed under anaerobic conditions(7,8).ATMOSPHERIC FATE: According to a model of gas/particle partitioning of semivolatile organic compounds in the atmosphere(1), sulfolane, which has a vapor pressure of 0.0062 mm Hg at 25 °C (2), is expected to exist solely as a vapor in the ambient atmosphere. Vapor-phase sulfolane is degraded in the atmosphere by reaction with photochemically-produced hydroxyl radicals(SRC)the half-life for this reaction in air is estimated to be 29 hours(SRC), calculated from its rate constant of 1.3X10-11 cu cm/molecule-sec at 25 °C(SRC) that was derived using a structure estimation method(3). |
| 유해 작용 | Neurotoxin - Other CNS neurotoxin |
| Effluent Concentrations | Sulfolane was detected in effluents of advanced waste water treatment plants in Orange county, CA(1). Sulfolane was detected in landfill leachate from municipal waste in Japan at 1200 ug/L(2). |
| Soil Adsorption/Mobility | Sulfolane exhibited very high mobility in batch adsorption experiments using aquifer material from 3 natural gas plants in Canada(1). In each experiment, the soil adsorption isotherms were linear and the soil adsorption coefficient (Kd) of sulfolane was very low (Kd < 1). The corresponding Koc values in these low organic (0.2-0.9% organic carbon) materials were in the range of 4-35. The Koc value of sulfolane using a humus rich soil (pH = 6.9, 3.6% organic carbon) was 3(1). According to a classification scheme(2), this range of Koc values suggests that sulfolane is expected to have very high mobility in soil(SRC). |
| TSCA Test Submissions | The mutagenicity of sulfolane was evaluated in Salmonella tester strains TA1535, TA1537, TA1538, TA98 and TA100 (Ames Test), Escherichia coli tester strains WP2 and WP2 urvA, and in Saccharomyces cerevisiae tester strain JD1 with and without Aroclor-induced rat liver S9 metabolic activation. Bacterial cultures were tested at concentrations up to 4000 ug/plate using the plate incorporation technique. Yeast liquid suspension cultures were tested at concentrations up to 5.0 mg/mL. Sulfolane did not produce a positive response in any of the bacterial strains with or without metabolic activation. Sulfolane did not produce a consistent increase in the rate of mitotic gene conversion in Saccharomyces with or without metabolic activation.The ability of sulfolane to cause chromosome aberrations in cultures of rat liver (RL4) cells was evaluated in the absence of added metabolic activation. Monolayer slide cultures of RL4 cells were exposed to 0, the test material at 250, 500 or 1000 ug/mL for 24 hrs and 100 cells/culture were scored for chromosome aberrations. None of the cultures produced frequencies of chromosome aberrations statistically greater than those produced by the controls (sterile distilled water vehicle). |
| Artificial Pollution Sources | Sulfolane's use as a solvent for the extraction of benzene, toluene, and xylene from mixtures with aliphatic hydrocarbons and its use in the extraction of acidic components, eg, hydrogen sulfide, carbon dioxide, carbonyl sulfide, carbon dioxide and mercaptans, from sour gas streams(1), may result in its release to the environment through various waste streams(SRC). |
| Environmental Biodegradation | AEROBIC: In a 5-day standard BOD test using acclimated or unacclimated sewage as microbial inoculum, no biodegradation of sulfolane was observed(1,2). Sulfolane, present at 100 mg/L, reached 10.1% of its theoretical BOD in 2 weeks using an activated sludge inoculum at 30 mg/L and the Japanese MITI test(3). On the other hand, more than 99% of sulfolane at an initial concn of 100 mg/L biodegraded by activated sludge cultures in 1 day in a batch die-away test(4). In a bench scale aerated lagoon reactor, more than 90% degradation of sulfolane occured at an initial concn 20-80 mg/L biodegraded at hydraulic retention time of 2-2.4 days(4). Inorganic sulfate has been identified as the biodegradation product of sulfolane(4). Aquifer slurries using sediment and groundwater from a sour natural gas plant were shown to be capable of degrading sulfolane at 26 and 8 °C under aerobic conditions(5). Following a 10 day acclimation period, sulfolane added at 20 mg/L to aquifer slurries degraded with half-lives of approximately 2-3 days at 26 °C depending upon whether nitrogen and phosphorous containing nutrients were added(5). At 8 degrees C, sulfolane degradation proceeded at a slower rate, particularly in the absence of nutrientshowever, complete degradation was observed within 20 days(5).ANAEROBIC: Under anaerobic conditions, little or no sulfolane degradation was observed at both 8 and 26 degrees C using aquifer sediments from sour natural gas plants(1). |
| Environmental Bioconcentration | BCFs of <1.3 and <13 were measured for sulfolane at concentrations of 2.5 mg/L and 0.25 mg/L, respectively, using carp which were exposed over a 6-week period(1). According to a classification scheme(2), these BCF data suggest that bioconcentration in aquatic organisms is low(SRC). |
| Volatilization from Water/Soil | The Henry's Law constant for sulfolane is estimated as 4.8X10-6 atm-cu m/mole(SRC) using a fragment constant estimation method(1). This Henry's Law constant indicates that sulfolane is expected to volatilize from water surfaces(2). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(2) is estimated as 6 days(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(2) is estimated as 64 days(SRC). Sulfolane's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). Sulfolane is not expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure 0.0062 mm Hg(3). |
| Non-Human Toxicity Excerpts | /LABORATORY ANIMALS: Acute Exposure/ Death, apparently from anoxia, occurred within 24 hr of oral administration of sulfolane to mice. When applied to skin of rats at 3.8 g/kg for 24 hr under an impermeable cover, it produced no systemic effects. It did not irritate or sensitize skin of rabbits./LABORATORY ANIMALS: Acute Exposure/ The mean survival time of rats exposed to 11,000 mg of aerosolized sulfolane/cu m was 19.4 hr and all rats convulsed during exposure. Concentration expected to yield mean survival time of 24 hr was 4700 mg/cu m./LABORATORY ANIMALS: Acute Exposure/ After <24 hr of exposure, leukopenia and convulsions were observed in rats (3600 mg/cu m) or squirrel monkeys (Saimiri sciureus) (4850 mg/cu m)./LABORATORY ANIMALS: Acute Exposure/ ...Tested full strength on rabbit eyes was only mildly irritating, producing conjunctival reaction which lasted only a few hours, and no injury of the cornea.For more Non-Human Toxicity Excerpts (Complete) data for SULFOLANE (18 total), please visit the HSDB record page. |
| 수질 위해 등급(WGK) | 1 |
| TSCA 등재 상태 | TSCA listed |
| RTECS 번호 | XN0700000 |
| 독성 | LD50 orally in rats: 1.54 ml/kg (Smyth) |
| 관세 코드 | 29349990 |
| 위험 문구(R) | 22 |
| 위험 표시 | Xn |
| 안전 문구(S) | 23-25 |
| 기존화학 물질 | KE-33510 |
| 위험 등급 | Acute Tox. 4 OralRepr. 1B |
| 저장 분류 | 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects |
| 유해 물질 데이터 | 126-33-0(Hazardous Substances Data) |
용도
용도
Sulfolane is used in lithium-ion batteries.
일반 설명
Colorless oily liquid with a weak oily odor. Solidifies (freezing point is 79°) and sinks on first contact with water, then mixes with water. F.