기본 정보
- 표준 SMILES
CCCCOC(N)=O- InChIKey
SKKTUOZKZKCGTB-UHFFFAOYSA-N- 분자식
- C5H11NO2
- 평균 분자량
- 117.15 g/mol
- 단동위원소 질량
- 117.07897859
이름 및 식별자
- 우선 이름
- n-Butyl carbamate
- IUPAC
- butyl carbamate
- 영어명
- n-Butyl carbamate
- 분자식
- C5H11NO2
- 분자량
- 117.15
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
592-35-8- PubChem CID
- 11596
- DTXSID
DTXSID2060462- ChEMBL
CHEMBL3276742- UNII
- MY8I82AJS5
- EC Number
- 209-751-0
- Nikkaji
- J55.507J
물성
구조 계산 물성
- XLogP
- 0.8
- 극성 표면적
- 52.3 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 4
- 무거운 원자 수
- 8
- 형식 전하
- 0
- 복잡도
- 72.8
실험 및 물리화학적 성질
LogP
log Kow= 0.85
0.85
Solubility
Very soluble in ethanol, slightly soluble in chloroform.
In water, 2.58X10+4 mg/l at 37 °C.
물리화학적 성질
- 녹는점
- 53 · 53-55 °C (lit.)
- 끓는 점
- 204 °C · 204 °C
- 밀도
- 0.9308 · 0.9308 (estimate)
- 증기압
- 2.65 hPa · 2.65hPa at 20℃
- 굴절률
- 1.4189 · 1.4189 (estimate)
- 인화점
- 228 °F · 228 °F
- 저장 조건
- Keep in dark place,Sealed in dry,Room Temperature
- 용해도
- 쉽게 용해됨
- 산도 계수 (pKa)
- 13.52 · 13.52±0.50(Predicted)
- 물리적 상태
- powder to crystal
- 색상
- 흰색에서 거의 흰색
- 수용성
- 녹는
- Henry's Law Constant
- 1.1 · 1.1×102 mol/(m3Pa) at 25℃, HSDB (2015)
- InChI
- 1S/C5H11NO2/c1-2-3-4-8-5(6)7/h2-4H2,1H3,(H2,6,7)
- InChIKey
- SKKTUOZKZKCGTB-UHFFFAOYSA-N
- SMILES
- CCCCOC(N)=O
- LogP
- 2.75 at · 2.75 at 25℃
- NIST
- Butyl carbamate(592-35-8)
- EPA
- Carbamic acid, butyl ester (592-35-8)
화학적 성질
WHITE FLAKES
안전 및 규제
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 2.3% (5 of 222) of reports.
Danger
H302 (97.7%): Harmful if swallowed [Warning Acute toxicity, oral]
P203, P261, P264, P264+P265, P270, P272, P280, P301+P317, P302+P352, P305+P354+P338, P317, P318, P321, P330, P333+P317, P362+P364, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 222 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory Information
Status: Active Update: 22-06-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/22604
Butyl carbamate: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
안전 및 보호
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.
독성 정보
Environmental Fate
TERRESTRIAL FATE: Based on a recommended classification scheme(1), an estimated Koc value of 69(SRC), determined from a measured log Kow of 0.85(2) and a recommended regression-derived equation(3), indicates that n-butyl carbamate is expected to have high mobility in soil(SRC). Volatilization of n-butyl carbamate from moist soil surfaces is not expected to be important(SRC) given an estimated Henry's Law constant of 9.3X10-8 atm-cu m/mole(SRC), using a fragment constant estimation method(4).
AQUATIC FATE: Based on a recommended classification scheme(1), an estimated Koc value of 69(SRC), determined from a measured log Kow of 0.85(2) and a recommended regression-derived equation(3), indicates that n-butyl carbamate is not expected to adsorb to suspended solids and sediment in water(SRC). n-Butyl carbamate is not expected to volatilize from water surfaces(3,SRC) based on an estimated Henry's Law constant of 9.3X10-8 atm-cu m/mole(SRC), developed using a fragment constant estimation method(4). According to a classification scheme(5), an estimated BCF of 2.6(3,SRC), from a measured log Kow(2), suggests that bioconcentration in aquatic organisms is low(SRC). Purely aliphatic carbamates are expected to be resistant to hydrolysis under environmental conditions(6). A base-catalyzed second-order rate constant of 6.6X10-5 L/mol-sec(SRC) was estimated using a structure estimation method(7); this corresponds to half-lives of 3300 and 330 years at pH values of 7 and 8, respectively(7,SRC).
ATMOSPHERIC FATE: According to a model of gas/particle partitioning of semivolatile organic compounds in the atmosphere(1), n-butyl carbamate, which has an estimated vapor pressure of 0.15 mm Hg at 25 °C(2,SRC), is expected to exist solely as a vapor in the ambient atmosphere. Vapor-phase n-butyl 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 1.5 days(3,SRC).
Soil Adsorption/Mobility
The Koc of n-butyl carbamate was estimated as approximately 69(SRC), using a measured log Kow of 0.85(1) and a regression-derived equation(2,SRC). According to a recommended classification scheme(3), this estimated Koc value suggests that n-butyl carbamate is expected to have high mobility in soil(SRC).
Environmental Bioconcentration
An estimated BCF of 2.6 was calculated for n-butyl carbamate(SRC), using a measured log Kow of 0.85(1) 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 n-butyl carbamate is estimated as 9.3X10-8 atm-cu m/mole(SRC) using a fragment constant estimation method(1). This value indicates that n-butyl carbamate will be essentially nonvolatile from water surfaces(2,SRC). n-Butyl carbamate's Henry's Law constant(1,SRC) indicates that volatilization from moist soil surfaces is not expected to occur(SRC).
Environmental Abiotic Degradation
The rate constant for the vapor-phase reaction of isopropyl carbamate with photochemically-produced hydroxyl radicals has been estimated as 1.1X10-11 cu cm/molecule-sec at 25 °C(SRC) using a structure estimation method(1,SRC). This corresponds to an atmospheric half-life of about 1.5 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(3); this corresponds to half-lives of 3300 and 330 years at pH values of 7 and 8, respectively(3,SRC).
Environmental Fate/Exposure Summary
In air, n-butyl carbamate is expected to exist solely as a vapor in the ambient atmosphere based on an estimated vapor pressure of 0.15 mm Hg. Vapor-phase n-butyl carbamate will be degraded in the atmosphere by reaction with photochemically-produced hydroxyl radicals with an estimated half-life of 1.5 days. In soil, an estimated Koc of 69 suggests that isopropyl carbamate is expected to have high mobility. Volatilization from moist soil surfaces is not expected based on an estimated Henry's Law constant of 9.3X10-8 atm-cu m/mole. In water, n-butyl 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 2.6. 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 n-butyl 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/
안전 데이터
- wgk
- 1
- tsca
- TSCA listed
- rtecs
- EZ0175000
- HS 번호
- 29241990
- risk_code
- 22-41-43-36/37/38-10-36-20/21/22
- hazard_code
- Xn,Xi,F
- safety_code
- 26-36/37/39-24/25-16-7/9-36/37
- Hazard Classifications
- Acute Tox. 4 OralEye Dam. 1Skin Sens. 1
- 스토리지 클래스
- 11 - Combustible Solids
- 유해 물질 데이터
- 592-35-8(Hazardous Substances Data)
화학 및 산업
용도 및 제조
Uses
Used as a research chemical; Not commercially produced in the US; [HSDB] Used to make paints, lacquers, and varnishes; [IUCLID]
Painting (Pigments, Binders, and Biocides) [Category: Paint]
RESEARCH CHEMICAL
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