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n-ペンタデシルベンゼン

Pentadecylbenzene

HCID 16476
ノート反応
基本情報名称と識別子物性安全と法規制化学と産業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
2131-18-2
標準SMILES
CCCCCCCCCCCCCCCc1ccccc1
InChIKey
JIRNEODMTPGRGV-UHFFFAOYSA-N
分子式
C21H36
平均分子量
288.5 g/mol
単同位体質量
288.28170115

名称と識別子

優先名称
Pentadecylbenzene
IUPAC
pentadecylbenzene
現地名
n-ペンタデシルベンゼン
英語名
1-Phenylpentadecane
分子式
C21H36
分子量
288.51

名称と別名

Pentadecylbenzene1-PhenylpentadecaneBenzene, pentadecyl-N-PENTADECYLBENZENEFLW4P997AOPENTADECYLBENZOLNSC-88949UNII-FLW4P997AODTXSID5051860HSDB 5866N-PENTADECYLBENZENE [HSDB]EINECS 218-352-0
名称をさらに表示
n-ペンタデシルベンゼン1-フェニルペンタデカンペンタデシルベンゼンN-ペンタデシルベンゼン, IN ISOOCTANE (1000ΜG/ML)PHENYLPENTADECANEpentadecyl-benzenbenzene,pentadecyl-1-phenyl-pentadecanPentadecylbenzene>pentadecane,1-phenyl-Pentadecane, 1-phenyl-
NSC 88949nPentadecylbenzene1PhenylpentadecaneBenzene, pentadecylPentadecane, 1phenylRefChem:171348DTXCID4030417218-352-0

データベース識別子

CAS
2131-18-2、68890-99-3
PubChem CID
16476
DTXSID
DTXSID5051860
UNII
FLW4P997AO
EC Number
218-352-0
Nikkaji
J108.122E

物性

構造計算による物性

XLogP
10.4
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
14
重原子数
21
形式電荷
0
複雑度
190

実験および物理化学的性質

Chemical ClassesOther Classes -> Aromatic Hydrocarbons
SpringerMaterials PropertiesBoiling point
Density0.8548 @ 20 °C
Boiling Point373 °C
Melting Point · 2 件

22 °C

22 °C

Vapor Pressure · 2 件

0.0000072 [mmHg]

7.2X10-6 mm Hg @ 25 °C

Refractive IndexIndex of refraction: 1.4815 @ 20 °C
Physical Description · 2 件

mp = 22 deg C; [HSDB] Liquid; [MSDSonline]

Solid

物理化学的性質

融点
22 °C · 22 °C(lit.)
沸点
373 °C · 373 °C(lit.)
比重(密度)
0.855 g/mL · 0.855 g/mL at 20 °C(lit.)
屈折率
20 · n20/D 1.482

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。

GHS分類

GHS Classification · 4 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazards SummaryAn irritant; [MSDSonline]
Special Reports[ITC/USEPA; Infomation Review #235 (Draft) Mono(C10-16) Alkylbenzenes (1981)]
Hazard Classes and CategoriesSkin Irrit. 2 (100%)

安全と保護具

Disposal Methods · 1 件

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.

毒性情報

Environmental Fate · 3 件

TERRESTRIAL FATE: Based on a classification scheme(1), an estimated log Koc value of 6.5(SRC), determined from an estimated log Kow of 9.42(2,SRC) and a regression-derived equation(3), indicates that n-pentadecylbenzene is expected to be immobile in soil(SRC). Volatilization of n-pentadecylbenzene from moist soil surfaces is expected to be an important fate process(SRC) given an estimated Henry's Law constant of 0.79 atm-cu m/mole(SRC), using a fragment constant estimation method(4), but adsorption may severely attenuate this process. n-Pentadecylbenzene is not expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 7.2X10-6 mm Hg(5).

化学と産業

薬理情報

Cellular LocationsMembrane

用途と製造

Uses · 2 件

Used in detergent alkylates; [HSDB]

Component of detergent alkylates.

U.S. Production(1977) 1-10 million lbs
General Manufacturing InformationBenzene, pentadecyl-: INACTIVE

サプライヤー36 社

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玛雅试剂

関連反応

2 件
反応記録を作成
HRID 141594 の反応式
HRID 141594反応物としてTraining data from https://doi.org/10.1039/C8SC04228D (9/10)
HRID 269439 の反応式
HRID 269439反応物としてuspto-grants-2008_11

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化学と産業関連反応化合物ノート
闪点
12 °C · 12 °C
外見
clear liquid
色
Colorless to Light yellow
Henry's Law Constant
1.2 · 1.2×10-5 mol/(m3Pa) at 25℃, HSDB (2015)
CAS データベース
2131 · 2131-18-2(CAS DataBase Reference)
EPAの化学物質情報
Pentadecylbenzene (2131-18-2)

AQUATIC FATE: Based on a classification scheme(1), an estimated log Koc value of 6.5(SRC), determined from an estimated log Kow of 9.42(2,SRC) and a regression-derived equation(3), indicates that n-pentadecylbenzene is expected to adsorb to suspended solids and sediment in water(SRC). Volatilization from water surfaces is expected(3) based upon an estimated Henry's Law constant of 0.79 atm-cu m/mole(SRC), developed using a fragment constant estimation method(4), but adsorption may severely attenuate this process(SRC). Volatilization half-lives for a model river and model lake are 5 hours and 7 days, respectively(SRC), using an estimation method(3) if adsorption is neglected. The estimated volatilization half-life from a model pond is 70 years if adsorption is considered(5). River die-away tests have shown that alkylbenzenes are readily biodegradable, with half-lives of 1.7 to 11.4 days for C-10 to C-13 isomers in river water(6). According to a classification scheme(7), a BCF of 35 for dodecylbenzene measured in fish(8) suggests that bioconcentration of n-pentadecylbenzene in aquatic organisms is moderate.

ATMOSPHERIC FATE: According to a model of gas/particle partitioning of semivolatile organic compounds in the atmosphere(1), n-pentadecylbenzene, which has a vapor pressure of 7.2X10-6 mm Hg at 25 °C(2), is expected to exist solely in both the vapor and particulate phases in the ambient atmosphere. Vapor-phase n-pentadecylbenzene 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 16 hours(SRC) from its estimated rate constant of 2.4X10-11 cu cm/molecule-sec at 25 °C(SRC) using a structure estimation method(3) Particulate-phase n-pentadecylbenzene may be removed from the air by wet and dry deposition(SRC).

Soil Adsorption/Mobility · 1 件

The log Koc of n-pentadecylbenzene is estimated as 6.5(SRC), using an estimated log Kow of 9.42(1,SRC) and a regression-derived equation(2). According to a classification scheme(3), this estimated log Koc value suggests that n-pentadecylbenzene is expected to be immobile in soil.

Artificial Pollution Sourcesn-Pentadecylbenzene's production and use as a component for detergents and a starting material for linear alkylsulfonates(1,2) may result in its release to the environment through various waste streams(SRC).
Environmental BiodegradationRiver die-away tests have shown that alkylbenzenes including n-pentadecylbenzene are readily biodegradable, with half-lives of 1.7 to 11.4 days for C-10 to C-13 isomers in river water(1).
Environmental Bioconcentration · 1 件

The BCF of n-pentyldecylbenzene was estimated as 3(SRC) from an estimated log Kow of 9.42(1,SRC) and a regression derived equation(2). The BCF value of bluegill sunfish exposed to dodecylbenzene in a flowing aquarium was 35(3). By analogy, the BCF value for n-pentadecylbenzene is expected to be similar(SRC). According to a classification scheme(4), these BCF vales suggest bioconcentration in aquatic organisms is moderate.

Volatilization from Water/Soil · 1 件

The Henry's Law constant for n-pentadecylbenzene is estimated as 0.79 atm-cu m/mole(SRC) using a fragment constant estimation method(1). This Henry's Law constant indicates that n-pentadecylbenzene is expected to volatilize rapidly from water surfaces(2), however adsorption may severely attenuate this process(SRC). 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 5 hours if adsorption is neglected(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 7 days if adsorption is neglected(SRC). The estimated volatilization half-life from a model pond is 70 years if adsorption is considered(3). n-Pentadecylbenzene's Henry's Law constant(1) indicates that volatilization from moist soil surfaces may occur, however adsorption may attenuate this process(SRC). n-Pentadecylbenzene is not expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 7.2X10-6 mm Hg at 25 °C(4).

Environmental Abiotic Degradation · 1 件

The rate constant for the vapor-phase reaction of n-pentadecylbenzene with photochemically-produced hydroxyl radicals has been estimated as 2.4X10-11 cu cm/molecule-sec at 25 °C(SRC) using a structure estimation method(1). This corresponds to an atmospheric half-life of about 16 hours at an atmospheric concentration of 5X10+5 hydroxyl radicals per cu cm(1). n-Pentadecylbenzene is not expected to undergo hydrolysis in the environment due to the lack of hydrolyzable functional groups(2).

Probable Routes of Human Exposure · 1 件

Occupational exposure to n-pentadecylbenzene may occur through inhalation and dermal contact with this compound at workplaces where n-pentadecylbenzene is produced or used. The general population may be exposed to n-pentadecylbenzene via dermal contact with this compound and consumer products containing n-pentadecylbenzene. (SRC)

Environmental Water ConcentrationsTraces of pentadecylbenzene were observed from one source along the Illinois River. The source was a manufacturing site for surfactants, detergents, and plastic moldings.
Environmental Fate/Exposure Summary · 1 件

n-Pentadecylbenzene's production and use as a component for detergents and a starting material for linear alkylsulfonates may result in its release to the environment through various waste streams. If released to air, a vapor pressure of 7.2X10-6 mm Hg at 25 °C indicates n-pentadecylbenzene will exist in both the vapor and particulate phases in the ambient atmosphere. Vapor-phase n-pentadecylbenzene will be degraded in the atmosphere by reaction with photochemically-produced hydroxyl radicals; the half-life for this reaction in air is estimated to be 16 hours. Particulate-phase n-pentadecylbenzene will be removed from the atmosphere by wet and dry deposition. If released to soil, n-pentadecylbenzene is expected to have no mobility based upon an estimated log Koc of 6.5. Volatilization from moist soil surfaces is expected to be an important fate process based upon an estimated Henry's Law constant of 0.79 atm-cu m/mole, but adsorption may severely attenuate this process. n-Pentadecylbenzene is not expected to volatilize from dry soil surfaces based on its vapor pressure. If released into water, n-pentadecylbenzene is expected to adsorb to suspended solids and sediment in the water column based upon the estimated log Koc. River die-away tests have shown that alkylbenzenes are readily biodegradable, with half-lives of 1.7 to 11.4 days for C-10 to C-13 isomers in river water. Volatilization from water surfaces is expected to be an important fate process based upon this compound's estimated Henry's Law constant, but adsorption may severely attenuate this process. Estimated volatilization half-lives for a model river and model lake are 5 hours and 7 days, respectively if adsorption is neglected. The estimated volatilization half-life from a model pond is 70 years if adsorption is considered. A BCF of 35 for dodecylbenzene measured in fish suggests that bioconcentration of n-pentadecylbenzene in aquatic organisms is moderate. Occupational exposure to n-pentadecylbenzene may occur through inhalation and dermal contact with this compound at workplaces where n-pentadecylbenzene is produced or used. The general population may be exposed to n-pentadecylbenzene via dermal contact with this compound and consumer products containing n-pentadecylbenzene. (SRC)

安全データ

wgk
3
tsca
TSCA listed
hs_code
2902.90.3050
risk_code
36/37/38
化審法
(3)-21
消防法
危-4-3-III
hazard_code
Xi
safety_code
26-36
有毒物質データの
2131-18-2(Hazardous Substances Data)
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