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カルバミン酸イソプロピル

Isopropyl carbamate

HCID 15628
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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
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基本情報

CAS
1746-77-6
標準SMILES
CC(C)OC(N)=O
InChIKey
OVPLZYJGTGDFNB-UHFFFAOYSA-N
分子式
C4H9NO2
平均分子量
103.12 g/mol
単同位体質量
103.06332853

名称と識別子

優先名称
Isopropyl carbamate
IUPAC
propan-2-yl carbamate
現地名
カルバミン酸イソプロピル
英語名
CARBAMIC ACID ISOPROPYL ESTER
分子式
C4H9NO2
分子量
103.12

名称と別名

ISOPROPYL CARBAMATE1746-77-6propan-2-yl carbamateCarbamic acid, 1-methylethyl esterCarbamic acid, isopropyl esterIsopropyl-N-carbamateHSDB 2596Isopropylester kyseliny karbaminoveIsopropylester kyseliny karbaminove [Czech]EINECS 217-127-410VF1I9JWINSC 60539
名称をさらに表示
カルバミン酸イソプロピルカルバミド酸イソプロピルイソプロピルカルバメートカルバミン酸イソ-プロピルエステルプロパン-2-イル カルバマートIsopropyl Carbamate >Carbamic acid isopropylChlorpropham Impurity 4CARBAMIC ACID ISOPROPYL ESTERcarbamicacid,1-methylethylesterisopropylesterkyselinykarbaminove
BRN 1743047OVPLZYJGTGDFNB-UHFFFAOYSA-ISOPROPYL CARBAMATE [HSDB]NSC-60539DTXSID90517954-03-00-00053 (Beilstein Handbook Reference)IsopropylNcarbamateRefChem:792161

データベース識別子

CAS
1746-77-6
PubChem CID
15628
DTXSID
DTXSID9051795
UNII
10VF1I9JWI
EC Number
217-127-4
Nikkaji
J3.678A

物性

構造計算による物性補完中

XLogP
0.3
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
2
重原子数
7
形式電荷
0
複雑度
70.1

実験および物理化学的性質

Chemical ClassesOther Classes -> Carbamic Acid Esters
SpringerMaterials PropertiesSurface tension
Density0.9951 AT 66 °C
Color/FormNEEDLES
SolubilityVery soluble in water, alcohol, and ether.
Boiling Point183 °C
DecompositionWhen heated to decomposition it emits toxic fumes of NOx.
Melting Point93 °C
Vapor Pressure0.16 [mmHg]
Physical DescriptionSolid; [HSDB]

物理化学的性質

融点
94 °C · 94°C
沸点
183 °C · 183 °C
比重(密度)

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]

P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 2 notifications to the ECHA C&L Inventory.

危険有害性情報

Hazards SummaryA mutagen and tumorigen; Causes somnolence in subcutaneous, lethal-dose studies of mice; [RTECS] May cause irritation; [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 18(SRC), determined from a structure estimation method(2), indicates that isopropyl carbamate is expected to have very high mobility in soil(SRC). Volatilization of isopropyl carbamate from moist soil surfaces is not expected to be important(SRC) given an estimated Henry's Law constant of 7.0X10-8 atm-cu m/mole(SRC), using a fragment constant estimation method(3).

AQUATIC FATE: Based on a recommended classification scheme(1), an estimated Koc value of 18(SRC), determined from a structure estimation method(2), indicates that isopropyl carbamate is not expected to adsorb to suspended solids and sediment in water(SRC). Isopropyl carbamate is not expected to volatilize from water surfaces(3,SRC) based on an estimated Henry's Law constant of 7.0X10-8 atm-cu m/mole(SRC), developed using a fragment constant estimation method(4). According to a classification scheme(5), an estimated BCF of 1.2(3,SRC), from an estimated log Kow(6,SRC), suggests that bioconcentration in aquatic organisms is low(SRC).

化学と産業

用途と製造

U.S. Production(1972) NEGLIGIBLE
Methods of ManufacturingPOSSIBLY BY REACTION OF ISOPROPYL CHLOROFORMATE AND AMMONIA
General Manufacturing InformationCarbamic acid, 1-methylethyl ester: ACTIVE

関連反応

9 件
反応記録を作成
HRID 109767 の反応式
HRID 109767反応物としてTraining data from https://doi.org/10.1039/C8SC04228D (2/10)
HRID 572342 の反応式
HRID 572342反応物としてuspto-grants-2015_05
HRID 628946 の反応式
HRID 628946反応物としてuspto-grants-2016_04
HRID 882225 の反応式
HRID 882225反応物としてuspto-grants-2015_03
HRID 2041734 の反応式
HRID 2041734反応物としてuspto-grants-2013_11
HRID 2049494 の反応式
HRID 2049494反応物としてuspto-grants-1980_04
HRID 2159223 の反応式
HRID 2159223反応物としてTraining data from https://doi.org/10.1039/C8SC04228D (4/10)
HRID 2201323 の反応式
HRID 2201323反応物としてuspto-grants-2016_06
1 / 2 ページ

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
その他の操作
ノートを作成反応を作成見積依頼を出す
1.01 · 1.010
屈折率
1.4203 · 1.4203 (estimate)
闪点
90 ℃ · 90℃
貯蔵温度
Keep in dark place,Inert atmosphere,Room temperature
水溶解度
Completely soluble in water
外見
powder to crystal
酸解離定数(Pka)
13.68 · 13.68±0.50(Predicted)
色
White to Almost white
Henry's Law Constant
1.4 · 1.4×102 mol/(m3Pa) at 25℃, HSDB (2015)
CAS データベース
1746 · 1746-77-6
EPAの化学物質情報
1 · Carbamic acid, 1-methylethyl ester (1746-77-6)

ATMOSPHERIC FATE: According to a model of gas/particle partitioning of semivolatile organic compounds in the atmosphere(1), isopropyl carbamate, which has an estimated vapor pressure of 0.17 mm Hg at 25 °C(2,SRC), is expected to exist solely as a vapor in the ambient atmosphere. Vapor-phase isopropyl 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 1.3 days(3,SRC).

Soil Adsorption/Mobility · 1 件

Using a structure estimation method based on molecular connectivity indices(1), the Koc for isopropyl carbamate was estimated to be 18(SRC). According to a recommended classification scheme(2), this estimated Koc value suggests that isopropyl carbamate is expected to have very high mobility in soil(SRC).

Environmental Bioconcentration · 1 件

An estimated BCF of 1.2 was calculated for isopropyl carbamate(SRC), using an estimated log Kow of 0.40(1,SRC) and a recommended regression-derived equation(2). According to a classification scheme(3), this BCF suggests that bioconcentration in aquatic organisms is low(SRC).

Volatilization from Water/Soil · 1 件

The Henry's Law constant for isopropyl carbamate is estimated as 7.0X10-8 atm-cu m/mole(SRC) using a fragment constant estimation method(1). This value indicates that isopropyl carbamate will be essentially nonvolatile from water surfaces(2,SRC). Isopropyl carbamate's Henry's Law constant(1,SRC) indicates that volatilization from moist soil surfaces is not expected to occur(SRC).

Non-Human Toxicity Excerpts · 1 件

ISOPROPYL CARBAMATE IS AMONG A GROUP OF CARBAMATES TESTED FOR MUTAGENIC PROPERTIES BY USING BACILLUS SUBTILIS. /SRP: WHERE HIGH CONCN OF CARBAMATES MARKEDLY LOWERED VIABILITY, THE MUTATION RATE APPEARED ELEVATED. HOWEVER, ANALYSIS OF MUTATION DATA SHOWED THAT NONE OF THE CARBAMATES TESTED WERE MUTAGENIC AT THE INDOLE LOCUS/.

Environmental Abiotic Degradation · 1 件

The rate constant for the vapor-phase reaction of isopropyl carbamate with photochemically-produced hydroxyl radicals has been derived as 1.2X10-11 cu cm/molecule-sec at 25 °C(SRC) using a structure estimation method(1,SRC). This corresponds to an atmospheric half-life of about 1.3 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).

Environmental Fate/Exposure Summary · 1 件

In air, isopropyl carbamate is expected to exist solely as a vapor in the ambient atmosphere based on an estimated vapor pressure of 0.17 mm Hg. Vapor-phase isopropyl carbamate will be degraded in the atmosphere by reaction with photochemically-produced hydroxyl radicals with an estimated half-life of 1.3 days. In soil, an estimated Koc of 18 suggests that isopropyl carbamate is expected to have very high mobility. Volatilization from moist soil surfaces is not expected based on an estimated Henry's Law constant of 7.0X10-8 atm-cu m/mole. In water, isopropyl carbamate is not expected to adsorb to suspended solids and sediment in the water column based on its estimated Koc. Volatilization from water surfaces is not expected given this compound's Henry's Law constant. The potential for bioconcentration in aquatic organisms is low based on an estimated BCF of 1.2. Purely aliphatic carbamates are expected to be resistant to hydrolysis under environmental conditions; hydrolysis half-lives of 3300 and 330 years at pH values of 7 and 8, respectively were estimated for isopropyl carbamate. (SRC)

Antidote and Emergency Treatment · 2 件

For immediate first aid: Ensure that adequate decontamination has been carried out. If victim is not breathing, start artificial respiration, preferably with a demand-valve resuscitator, bag-valve-mask device, or pocket mask as trained. Perform CPR if necessary. Immediately flush contaminated eyes with gently flowing water. Do not induce vomiting. If vomiting occurs, lean patient forward or place on left side (head-down position, if possible) to maintain an open airway and prevent aspiration. Keep victim quiet and maintain normal body temperature. Obtain medical attention. /Esters and related compounds/

For basic treatment: Establish a patent airway. Suction if necessary. Watch for signs of respiratory insufficiency and assist ventilations if necessary. Administer oxygen by nonrebreather mask at 10 to 15 L/min. Monitor for pulmonary edema and treat if necessary ... Monitor for shock and treat if necessary ... For eye contamination, flush eyes immediately with water. Irrigate each eye continuously with normal saline during transport ... Do not use emetics. For ingestion, rinse mouth and administer 5 mL/kg up to 200 mL of water for dilution if the patient can swallow, has a strong gag reflex, and does not drool. Administer activated charcoal ... . /Esters and related compounds/

安全データ

tsca
TSCA listed
rtecs
FB2975000
hs_code
2924190090
risk_code
45
化審法
(2)-1712
safety_code
53
有毒物質データの
1746-77-6(Hazardous Substances Data)