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2-メチルピレン

2-Methylpyrene

HCID 18932
ノート反応
基本情報名称と識別子物性安全と法規制関連反応化合物ノート
部分構造検索類似構造を探す

基本情報

CAS
3442-78-2
標準SMILES
Cc1cc2ccc3cccc4ccc(c1)c2c34
InChIKey
VIRFPLJXRDHVEI-UHFFFAOYSA-N
分子式
C17H12
平均分子量
216.28 g/mol
単同位体質量
216.09390038

名称と識別子

優先名称
2-Methylpyrene
IUPAC
2-methylpyrene
現地名
2-メチルピレン
英語名
2-METHYLPYRENE
分子式
C17H12
分子量
216.28

名称と別名

2-METHYLPYRENE3442-78-2Pyrene, 2-methyl-HSDB 2161UNII-8X002JQ34N8X002JQ34NEINECS 222-352-62-METHYLPYRENE [HSDB]DTXSID4063030Pyrene, 2methylRefChem:88379DTXCID4038847
名称をさらに表示
2-メチルピレン2-メチルピレン, IN TOLUENE (10ΜG/ML)
222-352-6VIRFPLJXRDHVEI-UHFFFAOYSA-N2-methyl-pyreneSCHEMBL1760714SCHEMBL3045287SCHEMBL5747748SCHEMBL5751101SCHEMBL18317238

データベース識別子

CAS
3442-78-2
PubChem CID
18932
DTXSID
DTXSID4063030
UNII
8X002JQ34N
EC Number
222-352-6
Nikkaji
J105.320E

物性

構造計算による物性

XLogP
5.2
極性表面積
0 Ų
水素結合供与体数
0
水素結合受容体数
0
回転可能結合数
0
重原子数
17
形式電荷
0
複雑度
268

実験および物理化学的性質

PolymersOther Classes -> Polycyclic Aromatic Hydrocarbons
Density1.213 g/cu cm
Color/FormFlakes from ethanol
SolubilityIn water, 0.10 mg/L at 25 °C (estimated)
Boiling Point409.8 °C
Melting Point143 °C
Vapor Pressure0.00000175 [mmHg]

物理化学的性質

融点
143 °C · 143°C
沸点
406.7 °C · 406.7°C (estimate)
比重(密度)
1.102 · 1.1020 (estimate)
屈折率
1.853 · 1.8530 (estimate)
貯蔵温度
2 · 2-8°C
Henry's Law Constant
3.1 · 3.1×100 mol/(m3Pa) at 25℃, HSDB (2015)
EPAの化学物質情報
2 · 2-Methylpyrene (3442-78-2)

安全と法規制

安全情報は参考情報です。供給元の安全データシート(SDS)、適用法令、専門家による評価に代わるものではありません。

危険有害性情報

Hazards SummaryEmergency treatment: Pyrene; [HSDB] See Pyrene.
OSHA StandardsPermissible Exposure Limit: Table Z-1 8-hr Time Weighted Avg: 0.2 mg/cu m. /Coal tar pitch volatiles (benzene soluble fraction), anthracene, BaP, phenanthrene, acridine, chrysene, pyrene/
NIOSH Recommendations · 2 件

Recommended Exposure Limit: 10 Hr Time-Weighted Avg: 0.1 mg/cu m (cyclohexane-extractable fraction). /Coal tar pitch volatiles/

NIOSH considers coal tar pitch volatiles to be potential occupational carcinogens. NIOSH usually recommends that occupational exposures to carcinogens be limited to the lowest feasible concentration. /Coal tar pitch volatiles/

Clean Water Act Requirements · 2 件

Toxic pollutant designated pursuant to section 307(a)(1) of the Federal Water Pollution Control Act and is subject to effluent limitations. /Polynuclear aromatic hydrocarbons (including benzanthracenes, benzopyrenes, benzofluoranthene, chrysenes, dibenz-anthracenes, and indenopyrenes)/

For the maximum protection of human health from the potential carcinogenic effects of exposure to polynuclear aromatic hydrocarbons through ingestion of contaminated water and contaminated aquatic organisms, the ambient water concentration should be zero, based on the nonthreshold assumption for this chemical. However, zero level may not be attainable at the present time. Therefore, the levels which may result in incremental increase of cancer risk over the lifetime are estimated at 1X10-5, 1X10-6, and 1X10-7. The corresponding recommended criteria are 28.0 ng/L, 2.8 ng/L, and 0.28 ng/L, respectively. If these estimates are made for consumption of aquatic organisms only, excluding consumption of water, the levels are 311.0 ng/L, 31.1 ng/L, and 3.11 ng/L, respectively. /Polynuclear aromatic hydrocarbons/.

Hazardous Reactivities and IncompatibilitiesStrong oxidizers.

安全と保護具

関連反応

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化合物ノート

読み込み中…

このページの内容基本情報名称と識別子物性安全と法規制関連反応化合物ノート
Disposal Methods · 2 件

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 quality; potential migration in air, soil or water; effects on animal, aquatic and plant life; and 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.

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 permitted wastewater treatment facility is acceptable only after review by the governing authority and assurance that "pass through" violations will not occur. 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 be evaluated in accordance with EPA 40 CFR Part 261, specifically Subpart B, in order to determine the appropriate local, state and federal requirements for disposal.

Preventive Measures · 3 件

The worker should wash daily at the end of each work shift, and prior to eating, drinking, smoking, etc. /Coal tar pitch volatiles/

Workers whose clothing may have become contaminated should change into uncontaminated clothing before leaving the work premises. /Coal tar pitch volatiles/

SRP: Contaminated protective clothing should be segregated in a manner such that there is no direct personal contact by personnel who handle, dispose, or clean the clothing. The completeness of the cleaning procedures should be considered before the decontaminated protective clothing is returned for reuse by the workers. Contaminated clothing should not be taken home at the end of shift, but should remain at employee's place of work for cleaning.

Threshold Limit Values (TLV) · 5 件

8 Hr Time Weighted Avg (TWA): 0.2 mg/cu m. /Coal tar pitch volatiles, as benzene soluble aerosol/

Peak Exposure Recommendation: Transient increases in workers' exposure levels may exceed 3 times the value of the TLV-TWA level for no more than 15 minutes at a time, on no more than 4 occasions spaced 1 hour apart during a workday, and under no circumstances should they exceed 5 times the value of the TLV-TWA level. In addition, the 8-hour TWA is not to be exceeded for an 8-hour work period. /Coal tar pitch volatiles, as benzene soluble aerosol/

A1; Confirmed human carcinogen. /Coal tar pitch volatiles, as benzene soluble aerosol/

Biological Exposure Index (BEI): Determinant: 1-Hydroxypyrene (1-HP) in urine (with hydrolysis); Sampling Time: end of shift at end of workweek. BEI: None.; Biological monitoring should be considered for this compound based on the review; however, a specific BEI could not be determined due to insufficient data. /Polycyclic aromatic hydrocarbons/

For more Threshold Limit Values (TLV) (Complete) data for 2-Methylpyrene (6 total), please visit the HSDB record page.

Personal Protective Equipment (PPE) · 2 件

Respirator Recommendations: At concentrations above the NIOSH REL, or where there is no REL, at any detectable concentration: /Coal tar pitch volatiles/[Table#3883]

Respirator Recommendations: Escape conditions: /Coal tar pitch volatiles/[Table#3884]

Immediately Dangerous to Life or Health (IDLH)NIOSH considers coal tar pitch volatiles to be potential occupational carcinogens. /Coal tar pitch volatiles/

毒性情報

Environmental Fate · 3 件

TERRESTRIAL FATE: Based on a classification scheme(1), an estimated Koc value of 87,000(SRC), determined from a structure estimation method(2), indicates that 2-methylpyrene is expected to be immobile in soil(SRC). Volatilization of 2-methylpyrene from moist soil surfaces may occur given an estimated Henry's Law constant of 3.2X10-6 atm-cu m/mole(SRC), using a fragment constant estimation method(2). However, adsorption to soil is expected to attenuate volatilization(SRC). 2-Methylpyrene is not expected to volatilize from dry soil surfaces(SRC) based upon an estimated vapor pressure of 3.1X10-7 mm Hg at 25 °C(SRC), determined from a fragment constant method(2). PAHs with four or more rings, such as 2-methylpyrene, are generally expected to be resistant to biodegradation(3). By analogy to pyrene, biodegradation is expected to occur slowly in soils, with estimated half-lives ranging from several weeks to years(4,5). Faster biodegradation rates occur with exposure to acclimated microbes(6). Soil microcosm studies using three industrial soils from Austria found pronounced biodegradation of pyrene in one soil (about 65-75% over 65 days of incubation), but only slight biodegradation in the other two soils(7). By analogy to pyrene which absorbs strongly at wavelengths >290 nm(9), 2-methylpyrene is expected to be susceptible to direct photolysis on surfaces exposed to sunlight(SRC).

AQUATIC FATE: Based on a classification scheme(1), an estimated Koc value of 87,000(SRC), determined from a structure estimation method(2), indicates that 2-methylpyrene 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 3.2X10-6 atm-cu m/mole(SRC), developed using a fragment constant estimation method(2). Using this Henry's Law constant and an estimation method(3), volatilization half-lives for a model river and model lake are 17 and 130 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 estimated volatilization half-life from a model pond is >10 years if adsorption is considered(4). According to a classification scheme(5), an estimated BCF of 1920(SRC), from an estimated log Kow of 5.48(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). However, 2-methylpyrene may not bioconcentrate in aquatic organisms which contain microsomal oxidase, such as some fish, as this enzyme enables the rapid metabolism of certain polycyclic aromatic hydrocarbons(6). A measured fish biotransformation half-life of 2.08 days has been reported for the analogous pyrene(7). The near surface half-life for direct photolysis of analgous pyrene in water by sunlight was measured as 0.68 hours(8) and 0.85 hours(9). PAHs with four or more rings, such as 2-methylpyrene, are generally expected to be resistant to biodegradation(10). By analogy to pyrene, biodegradation is expected to occur slowly in soils, with estimated half-lives ranging from several weeks to years(11,12). Faster biodegradation rates occur with exposure to acclimated microbes(13). Hydrolysis is not expected to be an important environmental fate process since this compound lacks 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), 2-methylpyrene, which has an estimated vapor pressure of 3.1X10-7 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 2-methylpyrene 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 2.9 hours(SRC), calculated from its rate constant of 1.3X10-10 cu cm/molecule-sec at 25 °C(SRC) that was derived using a structure estimation method(2). Particulate-phase 2-methylpyrene may be removed from the air by wet and dry deposition(SRC). By analogy to pyrene which absorbs strongly at wavelengths >290 nm(3,4), 2-methylpyrene is expected to be susceptible to direct photolysis by sunlight(SRC).

Food Survey ValuesThe level of 2-methylpyrene in charcoal smoke and in charcoal and meat smoke from charcoal grilling was determined to be 1.2 ug/kg and 3.3 ug/kg, respectively(1). PAHs, such as 2-methylpyrene, can occur in foods that are char-broiled(2).
Toxicity SummaryIDENTIFICATION AND USE: 2-Methylpyrene is a polynuclear aromatic hydrocarbon. HUMAN EXPOSURE AND TOXICITY: There are no data available. ANIMAL STUDIES: 2-Methylpyrene, painted on mouse skin was inactive as carcinogen.
Plant ConcentrationsPine needles collected from 4 sites in Sweden and 2 sites in Estonia had 2-methylpyrene levels of 2.9 to 180 ng/L dry wt(1).
Animal ConcentrationsThe mean concentration of 2-methylpyrene in common eider duck (Somateria mollissima) gallbladders was determined to be 1.9 ng/g dry wt, collected from the open northern Baltic Sea in early summer to early autumn of 1985 and 1986(1).
Effluent Concentrations · 1 件

A 2-methylpyrene concentration of 731 ng/uL in timber products and 16 ng/uL in coal mining was identified in an industrial wastewater survey in which samples collected between November 1, 1979 to November 1, 1981 were analyzed for organic pollutants other than Priority Pollutants(1). The concentration of 2-methylpyrene in diluted heavy-duty diesel exhausts was determined to average 2.0 ug/km (range of 0.11 to 4.8 ug/km) in particulate matter(2). 2-Methylpyrene has been detected in combustion emissions from fuel oil, biomass and coal(3). Lawn mower exhaust emissions contained 2-methylpyrene(4).

Soil Adsorption/Mobility · 1 件

Using a structure estimation method based on molecular connectivity indices(1), the Koc of 2-methylpyrene can be estimated to be 87,000(SRC). According to a classification scheme(2), this estimated Koc value suggests that 2-methylpyrene is expected to be immobile in soil(SRC).

Natural Pollution SourcesMethylpyrenes, including 1-methylpyrene and 2-methylpyrene, have been detected in crude oils and in sedimentary rock extracts with Early Paleozoic and Cenozoic origins(1).
Atmospheric Concentrations · 2 件

URBAN/SUBURBAN: Methylpyrene was identified in the air particulate matter collected from the lightly industrialized urban area of Christchurch, New Zealand, concentration not reported(1). Outdoor residential air sampled during Feb and Mar 2003 at Hagfors, Sweden had mean and median 2-methylpyrene concentrations of 0.42 and 0.20 ng/cu m respectively(2). Atmospheric air with particle samples (PM2.5) collected from three northeastern US sites (Boston, MA, Rochester, NY and Quabbin Resevoir, MA) contained 2-methylpyrene concentrations of 220, 41 and 15 pg/cu m respectively(3).

INDOOR AIR: Indoor air in 13 Swedish homes using wood-burning appliances had mean and median pyrene levels of 0.30 and 0.15 ng/cu m, respectively, while 10 homes not using wood-burning had levels of below quantification limits to 0.27 ng/cu m(1).

Fish/Seafood Concentrations · 1 件

The mean concentration of 2-methylpyrene in seston (planktonic bacteria, phtyoplankton and zooplankton) and blue mussel (Mytilus edulis, L.) soft parts was determined to be 14 and 1.0 ng/g dry wt, respectively. Mussels were collected in the open northern Baltic Sea from the early summer to early autumn of 1985 and 1986(1). 2-Methylpyrene was identified in purified rainbow trout (Oncorhynchus mykiss) muscle at a concentration 0.058 ng/g following exposure of the fish in the laboratory for several months to lubricating oil and sewer sludge(2).

Artificial Pollution Sources · 1 件

2-Methylpyrene is one of many polycyclic aromatic hydrocarbons (PAH) that occur as ubiquitous products of incomplete combustion of fossil fuels, wood, diesel oils and gasoline fuels(1). 2-Methylpyrene's presence in exhaust from these combustion sources will release the compound directly to the environment(SRC). 2-Methyl pyrene occurs in tobacco smoke(2), charcoal smoke, and meat smoke from charcoal grilling(3). 2-Methylpyrene has been identified as a constituent of gasoline and diesel fuels(4,5).

Environmental Biodegradation · 2 件

AEROBIC: Polycyclic aromatic hydrocarbons (PAHs) with four or more rings, such as 2-methylpyrene, are generally expected to be resistant to biodegradation(1). Biodegradation of the analogous compound pyrene is expected to occur slowly in soils, with estimated half-lives ranging from several weeks to years(2,3). Faster biodegradation rates occur with exposure to acclimated microbes(4). Soil microcosm studies using three industrial soils from Austria found pronounced biodegradation of pyrene in one soil (about 65-75% over 65 days of incubation), but only slight biodegradation in the other two soils(5).

PURE CULTURE: 2-Methylpyrene, present in Arabian light crude oil, was determined to be resistant to degradation by pure culture strains of Pseudomonas sp. isolated from tanker ballast waters(1).

法規制情報

Clean Water Act Requirements · 2 件

Toxic pollutant designated pursuant to section 307(a)(1) of the Federal Water Pollution Control Act and is subject to effluent limitations. /Polynuclear aromatic hydrocarbons (including benzanthracenes, benzopyrenes, benzofluoranthene, chrysenes, dibenz-anthracenes, and indenopyrenes)/

For the maximum protection of human health from the potential carcinogenic effects of exposure to polynuclear aromatic hydrocarbons through ingestion of contaminated water and contaminated aquatic organisms, the ambient water concentration should be zero, based on the nonthreshold assumption for this chemical. However, zero level may not be attainable at the present time. Therefore, the levels which may result in incremental increase of cancer risk over the lifetime are estimated at 1X10-5, 1X10-6, and 1X10-7. The corresponding recommended criteria are 28.0 ng/L, 2.8 ng/L, and 0.28 ng/L, respectively. If these estimates are made for consumption of aquatic organisms only, excluding consumption of water, the levels are 311.0 ng/L, 31.1 ng/L, and 3.11 ng/L, respectively. /Polynuclear aromatic hydrocarbons/.

安全データ

有毒物質データの
3442-78-2(Hazardous Substances Data)