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Pentachlorbenzolthiol
Pctp · rpa6 · RPA 6 · usafb-51 · Renacit 7 · USAF B-51 · Pentachlorothi · Pentachlorthiofenol
Identifikatoren & physikalische Daten
| CAS No. | 133-49-3 |
|---|---|
| Summenformel | C6HCl5S |
| Durchschnittliche Molmasse | 282,4 g/mol |
| Monoisotopische Masse | 279,82416 g/mol |
| SMILES | Sc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl |
| InChIKey | LLMLGZUZTFMXSA-UHFFFAOYSA-N |
| PubChem CID | 8620 |
| EC No. | 205-107-8 |
| DTXSID | DTXSID3044540 |
| Lokaler Name | Pentachlorbenzolthiol |
Chemische & physikalische Eigenschaften
| XLogP | 5,2 |
|---|---|
| Polarare Oberfläche (TPSA) | 1 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 1 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 12 |
| Formalladung | 0 |
| Komplexität | 150 |
| Color/Form | Grey solid |
| Flammpunkt | >300 °C closed cup |
| Schmelzpunkt | 231.5 °C223-227 °C(lit.) |
| Physical Description | Solid[IUCLID] White to cream-colored solid with a disagreeable odor[MSDSonline] |
| Stability/Shelf Life | Stable under recommended storage conditions. |
| Siedepunkt | 351.3±37.0 °C(Predicted) |
| Dichte | 1.693 (estimate) |
| Lagerbedingungen | -20°C Freezer, Under inert atmosphere |
| Löslichkeit | Chloroform (Slightly), DMSO (Slightly) |
| pKa (Säurekonstante) | 3.14±0.50(Predicted) |
| Aggregatzustand | Solid |
| Farbe | Off-White to Pale Beige |
| Henry-Konstante | 6.6×10-2 mol/(m3Pa) at 25℃, HSDB (2015) |
| Stabilität | Air Sensitive |
| InChI | InChI=1S/C6HCl5S/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H |
| InChIKey | LLMLGZUZTFMXSA-UHFFFAOYSA-N |
| SMILES | C1(S)=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl |
| CAS Datenbank | 133-49-3(CAS DataBase Reference) |
| NIST chemische Informationen | Pentachloro benzenethiol(133-49-3) |
| EPA chemische Informationen | Pentachlorothiophenol (133-49-3) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH319 (97.6%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]P264+P265, P280, P305+P351+P338, and P337+P317 (click each P-code to see the statement)Aggregated GHS information provided per 42 reports by companies from 3 notifications to the ECHA C&L Inventory.Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. |
|---|---|
| Regulatorische Informationen | Chemical: Benzenethiol, pentachloro-Hazard Traits - BioaccumulationEnvironmental PersistenceAuthoritative List - Canada PBiTsReport - if used as a fragrance or flavor ingredientR - indicates a substance that is the subject of a TSCA section 6 risk management rule.Benzenethiol, pentachloro-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right. |
| Gefahrenübersicht | A mild eye irritant[RTECS] Emergency treatment: see Pentachlorophenol. [HSDB] A mild eye irritant, based on animal studies[MSDSonline] |
| Special Reports | European Chemicals BureauIUCLID Dataset, Pentachlorobenzenethiol (133-49-3) contains information on use, toxicology, and environmental effects of this chemical as supplied to the European Union by industry. |
| TSCA-Anforderungen | 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. Effective date 8/27/01Reporting date: 10/24/01. |
| Toxic Combustion Products | Carbon oxides, Sulphur oxides, Hydrogen chloride gas |
| Hazard Classes and Categories | Eye Irrit. 2 (97.6%) |
| Skin, Eye, and Respiratory Irritations | /Skin irritation/ after 24-hours exposure no irritation /in human/.... slightly irritating to the respiratory tract/Eye irritation/ Mild. |
| Hazardous Reactivities and Incompatibilities | Strong oxidizing agents |
| Brandbekämpfungsverfahren | Wear self contained breathing apparatus for fire fighting if necessary.Use water spray, alcohol-resistant foam, dry chemical or carbon dioxide. |
| Lagerbedingungen | Keep container tightly closed in a dry and well-ventilated place. |
| Reinigungsverfahren | ACCIDENTAL RELEASE MEASURES Personal precautions, protective equipment and emergency procedures Use personal protective equipment. Avoid dust formation. Avoid breathing vapours, mist or gas. Ensure adequate ventilation. Avoid breathing dust. For personal protection see section Environmental precautions Do not let product enter drains. Methods and materials for containment and cleaning up Pick up and arrange disposal without creating dust. Sweep up and shovel. Keep in suitable, closed containers for disposal.SRP: Wastewater from contaminant suppression, cleaning of protective clothing/equipment, or contaminated sites should be contained and evaluated for subject chemical or decomposition product concentrations. Concentrations shall be lower than applicable environmental discharge or disposal criteria. Alternatively, pretreatment and/or discharge to a POTW is acceptable only after review by the governing authority. Due consideration shall be given to remediation worker exposure (inhalation, dermal and ingestion) as well as fate during treatment, transfer and disposal. If it is not practicable to manage the chemical in this fashion, it must meet Hazardous Material Criteria for disposal. |
| Entsorgungsverfahren | SRP: 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 air, soil or watereffects on animal, aquatic and plant lifeand conformance with environmental and public health regulations. If it is possible or reasonable use an alternative chemical product with less inherent propensity for occupational harm/injury/toxicity or environmental contamination.Product: Offer surplus and non-recyclable solutions to a licensed disposal company. Contaminated packaging: Dispose of as unused product. |
| Preventive Measures | SRP: The scientific literature for the use of contact lenses by industrial workers is inconsistent. The benefits 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.SRP: Local exhaust ventilation should be applied wherever there is an incidence of point source emissions or dispersion of regulated contaminants in the work area. Ventilation control of the contaminant as close to its point of generation is both the most economical and safest method to minimize personnel exposure to airborne contaminants. Ensure that the local ventilation moves the contaminant away from the worker.Handle in accordance with good industrial hygiene and safety practice. Wash hands before breaks and at the end of workday.Avoid contact with skin and eyes. Avoid formation of dust and aerosols.Further processing of solid materials may result in the formation of combustible dusts. The potential for combustible dust formation should be taken into consideration before additional processing occurs. Provide appropriate exhaust ventilation at places where dust is formed.Gloves must be inspected prior to use. Use proper glove removal technique (without touching glove's outer surface) to avoid skin contact with this product. Dispose of contaminated gloves after use in accordance with applicable laws and good laboratory practices. Wash and dry hands. |
| Personal Protective Equipment (PPE) | Skin protection Handle with gloves.Eye/face protection Safety glasses with side-shields conforming to EN166 Use equipment for eye protection tested and approved under appropriate government standards such as NIOSH (US) or EN 166(EU).Respiratory protection: For nuisance exposures use type P95 (US) or type P1 (EU EN 143) particle respirator. For higher level protection use type OV/AG/P99 (US) or type ABEK-P2 (EU EN 143) respirator cartridges. Use respirators and components tested and approved under appropriate government standards such as NIOSH (US) or CEN (EU).Body Protection impervious clothing. The type of protective equipment must be selected according to the concentration and amount of the dangerous substance at the specific workplace. |
| Körperbelastung | Pentachlorothiophenol is reported to be a metabolite of hexachlorobenzene in humans(1). |
| Wechselwirkungen | Pretreatment of rats with pentachlorophenol and pentachlorothiophenol (followed by hexachlorobenzene treatment) enhanced the turnover of two glutathione-binding substrates, 1,2-dichloro-n-nitrobenzene and 1,2-epoxy-3-(p-nitrophenoxy)propane. |
| Ökotoxizitätswerte | LC100Species: Brachydanio rerio (Zebrafish)Conditions: static bioassayConcentration 2.8 mg/L for 96 hoursSpecies: Leuciscus idus (Golden orfe)Conditions: static bioassysConcentration: 1.0 mg/L /test substance was/ 88% pentachlorothiophenol, 2% tetrachlorodithiol, pentachlorphenol, 10% Pentachlorbenzoldisulfide/ |
| Umweltverhalten | TERRESTRIAL FATE: Based on a classification scheme(1), an estimated Koc value of 6,200(SRC), determined from a structure estimation method(2), indicates that pentachlorothiophenol is expected to be immobile in soil(SRC). Volatilization of pentachlorothiophenol from moist soil surfaces is expected to be an important fate process(SRC) given an estimated Henry's Law constant of 1.5X10-4 atm-cu m/mole(SRC), using a fragment constant estimation method(1). However, adsorption to soil is expected to attenuate volatilization(SRC). Pentachlorothiophenol is not expected to volatilize from dry soil surfaces(SRC) based upon an estimated vapor pressure of 5.1X10-6 mm Hg(SRC), determined from a fragment constant method(2). A single biodegradation result noted 0% biodegradation of pentachlorothiophenol using a domestic sewage inoculum and a 30 incubation period(3).AQUATIC FATE: Based on a classification scheme(1), an estimated Koc value of 6,200(SRC), determined from a structure estimation method(2), indicates that pentachlorothiophenol is 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 1.5X10-4 atm-cu m/mole(SRC), developed using a fragment constant estimation method(2). Using this Henry's Law constant and an estimation method(2), volatilization half-lives for a model river and model lake are 15 hours and 9.6 days, respectively(SRC). However, volatilization from water surfaces is expected to be attenuated by adsorption to suspended solids and sediment in the water column. The volatilization half-life from a model pond is about 150 days when adsorption is considered(4). According to a classification scheme(5), an estimated BCF of 3,700(SRC), from an estimated log Kow of 5.91(2) and a regression-derived equation(2), suggests the potential for bioconcentration in aquatic organisms is very high, provided the compound is not metabolized by the organism(SRC). A single biodegradation result noted 0% biodegradation of pentachlorothiophenol using a domestic sewage inoculum and a 30-day incubation period(6). Pentachlorothiophenol is not expected to undergo hydrolysis in the environment due to the lack of functional groups that hydrolyze under environmental conditions(3).ATMOSPHERIC FATE: According to a model of gas/particle partitioning of semivolatile organic compounds in the atmosphere(1), pentachlorothiophenol, which has an estimated vapor pressure of 5.1X10-6 mm Hg at 25 °C(SRC), determined from a fragment constant method(2), will exist in both the vapor and particulate phases in the ambient atmosphere. Vapor-phase pentachlorothiophenol 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 115 days(SRC), calculated from its rate constant of 1.4X10-13 cu cm/molecule-sec at 25 °C(SRC) that was derived using a structure estimation method(2). Particulate-phase pentachlorothiophenol may be removed from the air by wet or dry deposition(SRC). By analogy to pentachloro- and hexachlorobenzene which absorb at wavelengths >290 nm(3,4), pentachlorothiophenol may absorb at wavelengths >290 nm and be susceptible to direct photolysis by sunlight(SRC). |
| Toxizitätsübersicht | IDENTIFICATION AND USE: Pentachlorothiophenol (PCTP) was used as a peptizer for synthetic and natural rubbers. PTCP is replaced by 2,2'-dibenzamidodiphenyldisulfide (DBD) which is less toxic and reacts similarly. HUMAN EXPOSURE AND TOXICITY: PCTP did not produce skin irritation in human subjects after 24-hours exposure. ANIMAL STUDIES: Following inhalation exposure to 1 mg/L PCTP dust for 1 hr in both rats and rabbits, effects of the test substances were slightly irritating to the respiratory tract. The rabbits seemed to be more sensitive. Rats, a guinea pig, a rabbit and a cat were exposed to 2050 mg evaporated pentachlorothiophenol for 4 hours. Effects included: irritation of the mucous membranes in all animals (with the exception of the rats)at the following day the cat and rabbit still had conjunctivitis. PCTP did not produce any effects in dietary studies in rats. PCTP did not produced any developmental effects in chicken embryo. Salmonella typhimurium TA98, TA100, TA1535, and TA1537 test was negative with and without metabolic activation. PCTP acted as an uncoupler of oxidative phosphorylation in rat liver mitochondria. After administration of hexachlorobenzene rats excrete sulfur-containing conjugates from which PCTP can be split off. |
| Plant Concentrations | Pentachlorothiophenol was detected as a metabolite of hexachlorobenzene in the roots of plants exposed to hexachlorobenzene(1). |
| Soil Adsorption/Mobility | Using a structure estimation method based on molecular connectivity indices(1), the Koc of pentachlorothiophenol can be estimated to be 6,200(SRC). According to a classification scheme(2), this estimated Koc value suggests that pentachlorothiophenol is expected to be immobile in soil. |
| Human Toxicity Excerpts | /HUMAN EXPOSURE STUDIES/ /Skin irritation/ after 24-hours exposure no irritation /in human/. |
| Fish/Seafood Concentrations | Pentachlorothiophenol has been detected in trout (Oncorhynchus sp) collected from Lake Michigan and Lake Superior(1). |
| Artificial Pollution Sources | Pentachlorothiophenol's former production and use as a peptizing agent for natural and synthetic rubber(1) may have resulted in its release to the environment through various waste streams(SRC). According to industry, no production, import or use of pentachlorobenzenethiol occurs at the present in the EU(2). Pentachlorothiophenol can be formed in the environment as a soil biotransformation metabolite of the fungicide quintozene (pentachloronitrobenzene)(3). Pentachlorothiophenol has also been identified as a plant and animal metabolite of both pentachloronitrobenzene and hexachlorobenzene(4,5). |
| Environmental Biodegradation | AEROBIC: Pentachlorothiophenol biodegradation of 0% was reported using a domestic sewage inoculum and a 30-day incubation period(1). Biotransformation of pentachloronitrobenzene by four soil micromycetes yielded six metabolites including pentachlorothiophenol(2). |
| Environmental Bioconcentration | An estimated BCF of 3,700 was calculated in fish for pentachlorothiophenol(SRC), using an estimated log Kow of 5.91(1) and a regression-derived equation(1). According to a classification scheme(2), this BCF suggests the potential for bioconcentration in aquatic organisms is very high, provided the compound is not metabolized by the organism(SRC). |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | UN 3335 |
| Zollcode | 29309090 |
| RTECS-Nr. | DC1925000 |
| Toxizität | LD50 orl-rat: 11,900 g/kg 28ZPAK -,168,72 |
| hazard_note | Harmful/Stench |
| Sicherheitshinweise (S) | 26 |
| Gefahrstoffdaten | 133-49-3(Hazardous Substances Data) |
Anwendungen & Verwendung
Verwenden
Pentachlorothiophenol is plasticizer; is used in method for preparing outer rubber hose for high performance hydraulic oil pipe.