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カルバミド酸プロピル

Propyl carbamate

HCID 12306
ノート反応
基本情報概要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
627-12-3
標準SMILES
CCCOC(N)=O
InChIKey
YNTOKMNHRPSGFU-UHFFFAOYSA-N
分子式
C4H9NO2
平均分子量
103.12 g/mol
単同位体質量
103.06332853

概要

N-Propyl carbamate is a carbamate ester.

名称と識別子

優先名称
Propyl carbamate
IUPAC
propyl carbamate
現地名
カルバミド酸プロピル
英語名
N-Propylcarbamate
分子式
C4H9NO2
分子量
103.12

名称と別名

PROPYL CARBAMATE627-12-3n-Propyl carbamatePropylcarbamateCarbamic acid, propyl esterCCRIS 538HSDB 2588UNII-TOL3EUA03QNSC 4855PROPYLCARBAMATE, N-EINECS 210-984-5BRN 1743059
名称をさらに表示
カルバミド酸プロピルカルバミン酸n-プロピルカルバミン酸プロピルプロピルカルバマートカルバミンサンプロピルカルバミン酸プロピルエステルpropylurethanePropyl urethane1-propylcarbamateN-PropylcarbamateTIMTEC-BB SBB000036Carbamic acid propylcarbamicacid,propylesterCARBAMIC ACID-N-PROPYL ESTER
AI3-28287NSC-48554-03-00-00052 (Beilstein Handbook Reference)PROPYL CARBAMATE [HSDB]DTXSID7060833N-PROPYL CARBAMATE [IARC]N-PROPYL CARBAMATE (IARC)RefChem:176482

データベース識別子

CAS
627-12-3
PubChem CID
12306
DTXSID
DTXSID7060833
ChEMBL
CHEMBL3276739
ChEBI
CHEBI:82526
UNII
TOL3EUA03Q
EC Number
210-984-5
Nikkaji
J3.011B

物性

構造計算による物性

XLogP
0.4
極性表面積
52.3 Ų
水素結合供与体数
1
水素結合受容体数
2
回転可能結合数
3
重原子数
7
形式電荷
0
複雑度
62.7

実験および物理化学的性質

Chemical ClassesOther Classes -> Carbamic Acid Esters
SpringerMaterials PropertiesBoiling point
LogP · 2 件

log Kow = 0.36

0.36

Color/FormPRISMS
Solubility · 3 件

SOL IN WATER, ETHANOL & DIETHYL ETHER

SOL IN ACETONE

In water, 7.64X10+4 mg/L at 25 °C

Boiling Point196 °C
DecompositionWhen heated to decomposition it emits toxic fumes of NOx.
Melting Point60 °C
Vapor Pressure1 MM HG @ 52.4 °C
Physical DescriptionSolid; [HSDB] Powder; [MSDSonline]

物理化学的性質

融点
61 · 61-63 °C(lit.)

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

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 3 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]
Hazard Classes and CategoriesAcute Tox. 4 (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 recommended classification scheme(1), an estimated Koc value of 37(SRC), determined from a measured log Kow of 0.36(2) and a recommended regression-derived equation(3), indicates that propyl carbamate is expected to have very high mobility in soil(SRC). Volatilization of propyl carbamate from moist soil surfaces is not expected to be important(SRC) given an estimated Henry's Law constant of 9.8X10-8 atm-cu m/mole(SRC), from its extrapolated vapor pressure, 5.5X10-2 mm Hg(4), and measured water solubility, 7.6X10+4 mg/l(5). Propyl carbamate is not expected to volatilize from dry soil surfaces based on its extrapolated vapor pressure(4). Propyl carbamate may be resistant to biodegradation in soil(SRC), given its resistance to biodegradation in water(6).

化学と産業

薬理情報

Absorption, Distribution and Excretion · 1 件

RATS INJECTED IP WITH N-PROPYL CARBAMATE OR CORRESPONDING N-HYDROXYCARBAMATE EXCRETE BOTH CARBAMATE & N-HYDROXYCARBAMATE IN URINE... BINDING OF ((14)C-PROPYL)-N-PROPYL CARBAMATE TO DNA OF MOUSE LIVER WAS VERY LOW COMPARED WITH THAT OF ((14)C-ETHYL)-ETHYL CARBAMATE...

用途と製造

Uses · 2 件

Used to make dimethylol propyl carbamate-based resins (durable-press fabric finishes); [HSDB]

Believed to be used as a chemical intermediate in the manufacture of dimethylol propyl carbamate-based resins, which are used in the textile industry as durable-press fabric finishes for polyester/cotton blends.

Consumption PatternsPROBABLY 100% AS A CHEM INT FOR DIMETHYLOL PROPYL CARBAMATE-BASED RESINS FOR DURABLE-PRESS FABRIC FINISHES (1975)
Methods of Manufacturing · 1 件

N-PROPYL CARBAMATE WAS FIRST SYNTHESIZED BY HEATING UREA WITH EXCESS PROPYL ALC BY CAHOURS IN 1873... IT CAN BE PREPARED BY TREATING N-PROPYL ALC WITH CYANOGEN CHLORIDE IN PRESENCE OF HYDROCHLORIC ACID (FUKS, R & HARTEMINK, MA, BULL SOC CHIM BELG, 82, 23-30, 1973).

General Manufacturing InformationCarbamic acid, propyl ester: INACTIVE

上流・下流製品情報

上流原料

1-プロパノール尿素

サプライヤー37 社

湖北万得化工有限公司15377098680 15377098680 · [email protected]

関連反応

3 件
反応記録を作成
HRID 1130871 の反応式
HRID 1130871反応物としてTraining data from https://doi.org/10.1039/C8SC04228D (7/10)
HRID 1283795 の反応式
HRID 1283795反応物としてuspto-grants-1976_08
HRID 1534619 の反応式
HRID 1534619反応物としてuspto-grants-1992_02

化合物ノート

読み込み中…

このページの内容基本情報概要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
沸点
92 · 92-93 °C/12 mmHg(lit.)
比重(密度)
0.9809 · 0.9809 (estimate)
屈折率
1.4228 · 1.4228 (estimate)
貯蔵温度
Sealed in dry,Room Temperature
溶解性
DMSO(微量)、メタノール(微量)
外見
個体
酸解離定数(Pka)
13.54 · 13.54±0.50(Predicted)
色
ホワイトからオフホワイト
水溶解度
200.1 g/L · 200.1g/L(37℃)
Henry's Law Constant
1 · 1.0×102 mol/(m3Pa) at 25℃, HSDB (2015)
EPAの化学物質情報
Propyl carbamate (627-12-3)

化学的性質

化学的特性White Solid

AQUATIC FATE: Based on a recommended classification scheme(1), an estimated Koc value of 37(SRC), determined from a measured log Kow of 0.36(2) and a recommended regression-derived equation(3), indicates that propyl carbamate is not expected to adsorb to suspended solids and sediment in water(SRC). Propyl carbamate is not expected to volatilize from water surfaces(3,SRC) based on an estimated Henry's Law constant of 9.8X10-8 atm-cu m/mole(SRC), from its extrapolated vapor pressure, 5.5X10-2 mm Hg(4), and measured water solubility, 7.6X10+4 mg/l(5). According to a classification scheme(6), an estimated BCF value of 1.1(3,SRC), from a measured log Kow(2), suggests that bioconcentration in aquatic organisms is low(SRC). Propyl carbamate, present at a concentration of 100 ppm, was not degraded after three days cultivation in water from the Mino River and Akashi Beach, Japan(7). Purely aliphatic carbamates are expected to be resistant to hydrolysis under environmental conditions(8); hydrolysis half-lives of 3300 and 330 years at pH values of 7 and 8, respectively, were estimated for propyl carbamate(9,SRC).

ATMOSPHERIC FATE: According to a model of gas/particle partitioning of semivolatile organic compounds in the atmosphere(1), propyl carbamate, which has an extrapolated vapor pressure of 5.5X10-2 mm Hg at 25 °C(2), is expected to exist solely as a vapor in the ambient atmosphere. Vapor-phase propyl carbamate 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 about 1.7 days(3,SRC).

Soil Adsorption/Mobility · 1 件

The Koc of propyl carbamate is estimated as approximately 37(SRC), using a measured log Kow of 0.36(1) and a regression-derived equation(2,SRC). According to a recommended classification scheme(3), this estimated Koc value suggests that propyl carbamate is expected to have very high mobility in soil(SRC).

Artificial Pollution Sources · 1 件

Propyl carbamate's production and use as an intermediate in the manufacture of dimethylol propyl carbamate-based resins which are used as durable press fabric finishes for cotton/polyester fabrics(1) may result in its release to the environment through various waste streams. However it is not known whether propyl carbamate is presently used for this purpose(SRC).

Environmental BiodegradationPropyl carbamate, present at a concentration of 100 ppm, was not degraded after three days incubation in water from the Mino River and Akashi Beach, Japan(1).
Carcinogen Classification · 5 件

n-Propyl carbamate

Group 3: Not classifiable as to its carcinogenicity to humans

Volume 12: (1976) Some Carbamates, Thiocarbamates and Carbazides

1987

1987

Environmental Bioconcentration · 1 件

An estimated BCF value of 1.1 was calculated for propyl carbamate(SRC), using a measured log Kow of 0.36(1) and a recommended regression-derived equation(2). According to a classification scheme(3), this BCF value suggests that bioconcentration in aquatic organisms is low(SRC).

Volatilization from Water/Soil · 1 件

The Henry's Law constant for propyl carbamate is estimated as 9.8X10-8 atm-cu m/mole(SRC) from its extrapolated vapor pressure, 5.5X10-2 mm Hg(1), and measured water solubility, 7.6X10+4 mg/l(2). This value indicates that propyl carbamate will be essentially nonvolatile from water surfaces(3,SRC). Propyl carbamate's Henry's Law constant(1,2,SRC) indicates that volatilization from moist soil surfaces is not expected to occur(SRC). Propyl carbamate is not expected to volatilize from dry soil surfaces(SRC) based on an extrapolated vapor pressure of 5.5X10-2 mm Hg(1).

Non-Human Toxicity Excerpts · 5 件

NO REVERSE MUTATIONS WERE INDUCED IN BACILLUS SUBTILIS...METABOLIC ACTIVATION SYSTEMS WERE NOT USED IN THIS TEST.

PREGNANT SYRIAN HAMSTERS...INJECTED IP ON DAY 8 OF GESTATION WITH N-PROPYL CARBAMATE... IN FETUSES EXAM ON DAY 13 OF GESTATION...EFFECTS...COMPARED WITH THOSE OF URETHANE; IT WAS FOUND (I)...AS TERATOGENIC, (II) TO HAVE GIVEN SAME KIND OF MALFORMATIONS & (III) TO HAVE RETARDED GROWTH TO SAME EXTENT.

PREGNANT SYRIAN HAMSTERS...INJECTED IP ON DAY 8 OF GESTATION WITH N-PROPYL CARBAMATE...NUMBER OF DEAD FETUSES & RESORPTIONS THAT WERE PRODUCED BY TREATMENT WITH PROPYL & ETHYL CARBAMATES WERE SIMILAR...

...32 10-12-WK OLD STRAIN A MICE...GIVEN 13 WEEKLY IP...0.5 MG/MOUSE COMMERCIAL N-PROPYL CARBAMATE (PURITY UNSPECIFIED) & KILLED 2 WK AFTER END OF TREATMENT, WHEN...6 MO OLD: 19 DEVELOPED LUNG TUMORS... ADDNL...46 MICE RECEIVED SAME TREATMENT...RECRYSTALLIZED N-PROPYL CARBAMATE; LUNG TUMORS DEVELOPED IN 30 ANIMALS...

For more Non-Human Toxicity Excerpts (Complete) data for PROPYL CARBAMATE (10 total), please visit the HSDB record page.

Evidence for CarcinogenicityNo data are available in humans. Limited evidence of carcinogenicity in animals. OVERALL EVALUATION: Group 3: The agent is not classifiable as to its carcinogenicity to humans.
Environmental Abiotic Degradation · 1 件

The rate constant for the vapor-phase reaction of propyl carbamate with photochemically-produced hydroxyl radicals has been estimated as 9.5X10-12 cu cm/molecule-sec at 25 °C(SRC) using a structure estimation method(1,SRC). This corresponds to an atmospheric half-life of about 1.7 days at an atmospheric concentration of 5X10+5 hydroxyl radicals per cu cm(1,SRC). Purely aliphatic carbamates are expected to be resistant to hydrolysis under environmental conditions(2). A base-catalyzed second-order rate constant of 6.6X10-5 L/mol-sec (SRC) was estimated using a structure estimation method(2); this corresponds to half-lives of 3300 and 330 years at pH values of 7 and 8, respectively(2,SRC).

Probable Routes of Human Exposure · 1 件

Occupational exposure may occur through inhalation and dermal contact with this compound at workplaces where propyl carbamate is produced or used. The general population may be exposed to propyl carbamate via inhalation of ambient air. (SRC)

Environmental Fate/Exposure Summary · 1 件

Propyl carbamate may be released to the environment in various waste streams from its production and use as an intermediate in the manufacture of dimethylol propyl carbamate-based resins. However it is not known whether propyl carbamate is presently used for this purpose. If released to the atmosphere, propyl carbamate is expected to exist solely as a vapor in the ambient atmosphere based on an extrapolated vapor pressure of 5.5X10-2 mm Hg at 25 °C. Vapor-phase propyl carbamate is degraded in the atmosphere by reaction with photochemically-produced hydroxyl radicals; the half-life for this reaction in air is estimated to be 1.7 days. If released to soil, an estimated Koc of 37 suggests that propyl carbamate is expected to have very high mobility. Volatilization of propyl carbamate from wet and dry soil surfaces is not expected to be an important fate process based on an estimated Henry's Law of 9.8X10-8 atm-cu m/mole and this compound's vapor pressure, respectively. Propyl carbamate may be resistant to biodegradation in soil and water; propyl carbamate was not degraded in river and seawater after a three day period. If released into water, propyl carbamate is not expected to adsorb to suspended solids and sediment in the water column based on its estimated Koc. Volatilization of propyl carbamate from water surfaces is not expected to occur based on the estimated Henry's Law constant of this compound. The potential for bioconcentration in aquatic organisms is low based on an estimated BCF of 1.1. Purely aliphatic carbamates are expected to be resistant to hydrolysis under environmental conditions; hydrolysis half-lives of 3300 and 330 years at pHs 7 and 8, respectively, were estimated for propyl carbamate. Occupational exposure to propyl carbamate may occur through inhalation and dermal contact with this compound at workplaces where propyl carbamate is produced or used. The general population may be exposed to propyl carbamate via inhalation of ambient air. (SRC)

安全データ

tsca
TSCA listed
rtecs
FD0875000
hs_code
2924190090
risk_code
22-36/37/38
hazard_code
Xn
safety_code
26-36
有毒物質データの
627-12-3(Hazardous Substances Data)
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