基本情報
- 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
名称をさらに表示
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
- 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
実験および物理化学的性質
物理化学的性質
- 融点
- 94 °C · 94°C
- 沸点
- 183 °C · 183 °C
- 比重(密度)
- 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)
安全と法規制
GHS分類
GHS Classification
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.;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.
危険有害性情報
安全と保護具
Disposal Methods
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
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).
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
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
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
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
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
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
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
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)
化学と産業
用途と製造
サプライヤー50 社
関連反応
関連ノート
読み込み中…