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Isopropyl carbamate

HCID 15628
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기본 정보이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
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기본 정보

CAS
1746-77-6
표준 SMILES
CC(C)OC(N)=O
InChIKey
OVPLZYJGTGDFNB-UHFFFAOYSA-N
분자식
C4H9NO2
평균 분자량
103.12 g/mol
단동위원소 질량
103.06332853

이름 및 식별자

우선 이름
Isopropyl carbamate
IUPAC
propan-2-yl carbamate
영어명
CARBAMIC ACID ISOPROPYL ESTER
분자식
C4H9NO2
분자량
103.12

이름 및 동의어

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
이름 더 보기
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

데이터베이스 식별자

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

물성

구조 계산 물성보충 중

XLogP
0.3
극성 표면적
52.3 Ų
수소 결합 공여자 수
1
수소 결합 수용자 수
2
회전 가능 결합 수
2
무거운 원자 수
7
형식 전하
0
복잡도
70.1

실험 및 물리화학적 성질

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]

물리화학적 성질

녹는점
94 °C · 94°C
끓는 점
183 °C · 183 °C
밀도
1.01 · 1.010
굴절률
1.4203 · 1.4203 (estimate)
인화점
90 ℃ · 90℃
저장 조건
Keep in dark place,Inert atmosphere,Room temperature
수용성
Completely soluble in water
물리적 상태
powder to crystal
산도 계수 (pKa)
13.68 · 13.68±0.50(Predicted)
색상
흰색에서 거의 흰색
Henry's Law Constant
1.4 · 1.4×102 mol/(m3Pa) at 25℃, HSDB (2015)
EPA
1 · Carbamic acid, 1-methylethyl ester (1746-77-6)

안전 및 규제

안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.

GHS 분류

GHS Classification · 4건

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.

유해성 정보

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%)

안전 및 보호

Disposal Methods · 1건

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.

독성 정보

Environmental Fate · 3건

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 · 1건

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 · 1건

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 · 1건

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 · 1건

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 · 1건

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 · 1건

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 · 2건

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/

안전 데이터

tsca
TSCA listed
rtecs
FB2975000
HS 번호
2924190090
risk_code
45
safety_code
53
유해 물질 데이터
1746-77-6(Hazardous Substances Data)

화학 및 산업

용도 및 제조

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

관련 반응

9건
반응 기록 만들기
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HRID 2041734 반응식
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HRID 2049494 반응식
HRID 2049494반응물로uspto-grants-1980_04
HRID 2159223 반응식
HRID 2159223반응물로Training data from https://doi.org/10.1039/C8SC04228D (4/10)
HRID 2201323 반응식
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