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1-아지리딘에탄올

1-Aziridineethanol

HCID 14074
노트반응
기본 정보개요이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
부분 구조 검색유사 구조 찾기

기본 정보

CAS
1072-52-2
표준 SMILES
OCCN1CC1
InChIKey
VYONOYYDEFODAJ-UHFFFAOYSA-N
분자식
C4H9NO
평균 분자량
87.12 g/mol
단동위원소 질량
87.06841391

개요

1-aziridine ethanol is a clear colorless to yellow liquid. (NTP, 1992)

이름 및 식별자

우선 이름
1-Aziridineethanol
IUPAC
2-(aziridin-1-yl)ethanol
현지명
1-아지리딘에탄올
영어명
1-AZIRIDINEETHANOL
분자식
C4H9NO
분자량
87.12

이름 및 동의어

1-AZIRIDINEETHANOL1072-52-22-(aziridin-1-yl)ethanol2-(1-Aziridinyl)ethanol1-Azirdineethanol1-(2-Hydroxyethyl)ethylenimineN-(2-Hydroxyethyl)aziridine2-(Azidin-1-yl)ethanolN-(2-Hydroxyethyl)ethylenimineN-(2-Hydroxyethyl)ethyleneimineN-(Hydroxyethyl)ethyleneimineEthanol, 2-(1-aziridinyl)-
이름 더 보기
1-아지리딘에탄올1-HEAAziridineethanol1-AZIRIDNEETHANOLN-EthanolaziridineAziridine-1-ethanol2-(AZIRIDINYL)ETHANOL1-AZIRIDINEETHANOL 97%
Hydroxyethylethyleneimine1-(2-Hydroxylethyl)aziridine2-Hydroxy-1-ethylaziridineN-Hydroxyethyl ethylene iminebeta-Hydroxy-1-ethylaziridineNSC 50209N-(beta-Hydroxyethyl)aziridineCCRIS 5164

데이터베이스 식별자

CAS
1072-52-2
PubChem CID
14074
DTXSID
DTXSID0024551
ChEMBL
CHEMBL118671
ChEBI
CHEBI:82393
UNII
R20BLL91L5
EC Number
214-009-4
Nikkaji
J25.965I

물성

구조 계산 물성

XLogP
-0.6
극성 표면적
23.2 Ų
수소 결합 공여자 수
1
수소 결합 수용자 수
2
회전 가능 결합 수
2
무거운 원자 수
6
형식 전하
0
복잡도
42.8

실험 및 물리화학적 성질

Chemical ClassesNitrogen Compounds -> Other Nitrogen Compounds
SpringerMaterials PropertiesMolecular structure
Density · 2건

1.088 (NTP, 1992) - Denser than water; will sink

1.088 g/cu cm at 25 °C

Color/FormColorless liquid
Solubility · 3건

greater than or equal to 100 mg/mL at 68 °F (NTP, 1992)

Miscible in organic solvents

Miscible with water

Flash Point · 3건

153 °F (NTP, 1992)

85 °C

185 °F (open cup)

Boiling Point · 2건

309 to 313 °F at 760 mmHg (NTP, 1992)

168 °C

DecompositionWhen heated to decomposition it emits toxic fumes of /nitrogen oxides/.
Vapor Pressure0.49 [mmHg]
Refractive IndexIndex of refraction = 1.4560 at 20 °C

안전 및 규제

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

GHS 분류

GHS Classification · 6건

Danger

H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]

P260, P262, P264, P270, P280, P301+P316, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P330, P361+P364, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Danger

H227: Combustible liquid [Warning Flammable liquids]

유해성 정보

Regulatory InformationChemical: 1-Aziridineethanol
Other Safety InformationEvaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia
DOT LabelPoison
Fire HazardsThis chemical is combustible. (NTP, 1992)
Health HazardsSYMPTOMS: Chronic exposure to this compound can produce liver damage.
Hazards Summary · 1건

Single oral doses (125-1000 mg/kg) to rats caused liver necrosis; [HSDB] Hydrolyzes forming diethanolamine; A skin, eye, nose and mucous membrane irritant; May cause liver injury; [CAMEO] Caused severe irritation to eyes and skin of rabbits; [RTECS] Causes burns; Highly toxic through skin absorption; An upper respiratory tract irritant; Toxic if swallowed; [Aldrich MSDS]

Reactive GroupAlcohols and Polyols
Reactivity AlertsWater-Reactive

화학 및 산업

용도 및 제조

Uses · 4건

Used as a chemical intermediate and chemical modifier for latex polymers, coatings, textile resins, starches, paper, wood, and cellulose fibers; [HSDB]

Pulp and Paper Processing [Category: Industry]

Chemical intermediate /Former/

CHEMICAL MODIFIER FOR: LATEX POLYMERS FOR COATINGS, TEXTILE RESINS, STARCHES, PAPER, WOOD, & CELLULOSE FIBERS

U.S. Exports · 2건

(1972) No Data

(1975) No Data

U.S. Imports · 2건

(1972) No Data

(1975) No Data

U.S. Production · 4건

(1973) MORE THAN 4.54X10+7 GRAMS (CONSUMPTION)

(1975) No Data

(1986) 10 thousand-500 thousand pounds

(1990) 10 thousand-500 thousand pounds

General Manufacturing Information · 2건

1-Aziridineethanol: INACTIVE

It has been tested as insect chemosterilant...but it is not used commercially...because of problems association with...application to insects...toxicity and environmental effects.

응용 분야

용도Chemical intermediate.

일반 설명Clear colorless to yellow liquid.

상·하류 제품 정보

상류 원료

에틸렌옥사이드벤젠수산화나트륨에틸렌이민

공급사

관련 반응

2건
반응 기록 만들기
HRID 437015 반응식
HRID 437015반응물로uspto-grants-1977_06
HRID 1478519 반응식
HRID 1478519반응물로uspto-grants-2016_08

화합물 노트

불러오는 중…

이 페이지에서기본 정보개요이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
Physical Description · 2건

1-aziridine ethanol is a clear colorless to yellow liquid. (NTP, 1992)

Colorless liquid; [Hawley] Colorless or yellow liquid; [CAMEO]

물리화학적 성질

끓는 점
167 · 167-168°C
밀도
1.088 g/mL · 1.088 g/mL at 25 °C(lit.)
굴절률
1.456 · 1.4560
인화점
67 °C · 67°C
저장 조건
Hygroscopic, Refrigerator, under inert atmosphere
용해도
클로로포름(약간 용해됨), 메탄올(약간 용해됨)
산도 계수 (pKa)
14.97 · 14.97±0.10(Predicted)
물리적 상태
액체
색상
무색
Henry's Law Constant
1.3 · 1.3×104 mol/(m3Pa) at 25℃, HSDB (2015)
안정성
흡습성, 수분 민감성
EPA
1 · 1-Aziridineethanol (1072-52-2)

화학적 성질

CLEAR COLOURLESS LIQUID

Reactivity Profile · 1건

1-AZIRIDINE ETHANOL is an amino alcohol. Amines are chemical bases. They neutralize acids in exothermic reactions to form salts plus water. May be incompatible with isocyanates, halogenated organics, peroxides, phenols (acidic), epoxides, anhydrides, and acid halides. Flammable gaseous hydrogen is generated by amines in combination with strong reducing agents, such as hydrides.

Air and Water ReactionsSoluble in water. Hydrolyzes to give diethanolamine (NTP, 1992).
Hazard Classes and Categories · 2건

Acute Tox. 3 (100%)

Flammable liquids - Category 4

Skin, Eye, and Respiratory IrritationsIrritant to skin and eyes.

안전 및 보호

Fire FightingFires involving this compound can be controlled with a dry chemical, carbon dioxide or Halon extinguisher. (NTP, 1992)
First Aid · 1건

EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop.

Nonfire Spill Response · 1건

SMALL SPILLS AND LEAKAGE: If you should spill this chemical, use absorbent paper to pick up all liquid spill material. Seal the absorbent paper, as well as any of your clothing which may be contaminated, in a vapor-tight plastic bag for eventual disposal. Wash any surfaces you may have contaminated with a soap and water solution. Do not reenter the contaminated area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned.

Disposal Methods · 1건

SRP: The most favorable course of action is to use an alternative chemical product with less inherent propensity for occupational exposure or environmental contamination. Recycle any unused portion of the material for its approved use or return it to the manufacturer or supplier. Ultimate disposal of the chemical must consider: the material's impact on air quality; potential migration in soil or water; effects on animal, aquatic, and plant life; and conformance with environmental and public health regulations.

Preventive Measures · 1건

SRP: The scientific literature for the use of contact lenses in industry is conflicting. The benefit or detrimental effects of wearing contact lenses depend not only upon the substance, but also on factors including the form of the substance, characteristics and duration of the exposure, the uses of other eye protection equipment, and the hygiene of the lenses. However, there may be individual substances whose irritating or corrosive properties are such that the wearing of contact lenses would be harmful to the eye. In those specific cases, contact lenses should not be worn. In any event, the usual eye protection equipment should be worn even when contact lenses are in place.

Isolation and EvacuationExcerpt from ERG Guide 153 [Substances - Toxic and/or Corrosive (Combustible)]:
Personal Protective Equipment (PPE)MINIMUM PROTECTIVE CLOTHING: If Tyvek-type disposable protective clothing is not worn during handling of this chemical, wear disposable Tyvek-type sleeves taped to your gloves.

독성 정보

Environmental Fate · 3건

TERRESTRIAL FATE: Based on a classification scheme(1), an estimated Koc value of 2.0(SRC), determined from a structure estimation method(2), indicates that 1-aziridineethanol is expected to have very high mobility in soil(SRC). However, the estimated pKa of 1-aziridineethanol is 7.8 (tertiary amine)(3), indicating that this compound will exist partially in cation form in the environment and cations generally have lower mobility in soils than their neutral counterparts(4). Volatilization of 1-aziridineethanol from moist soil surfaces is not expected to be an important fate process(SRC) because cations do not volatilize and based on an estimated Henry's Law constant of 7.8x10-10 atm-cu m/mole(SRC), calculated using a fragment constant estimation method(5). 1-Aziridineethanol is not expected to volatilize from dry soil surfaces(SRC) based upon an estimated vapor pressure of 0.49 mm Hg(SRC), determined from a fragment constant method(6). Biodegradation data were not available(SRC, 2006).

AQUATIC FATE: Based on a classification scheme(1), an estimated Koc value of 2.0(SRC), determined from a structure estimation method(2), indicates that 1-aziridineethanol is not expected to adsorb to suspended solids and sediment(SRC). However, the estimated pKa of 1-aziridineethanol is 7.8 (tertiary amine)(3), indicating that this compound will exist partially in cation form in the environment and cations generally adsorb to sediment more strongly than their neutral counterparts(4). Volatilization from water surfaces is not expected(5) because cations do not volatilize and based upon an estimated Henry's Law constant of 7.8x10-10 atm-cu m/mole(SRC), developed using a fragment constant estimation method(6). According to a classification scheme(7), an estimated BCF of 3.1(SRC), from an estimated log Kow of -1.1(8) and a regression-derived equation(9), suggests the potential for bioconcentration in aquatic organisms is low(SRC). Measured hydrolysis data were not located for 1-aziridineethanol. However, the measured hydrolysis rate constant of the structurally similar compound ethylenimine is 5.2X10-7 sec-1 at 25 °C(10), which corresponds to a half-life of 15 days. Biodegradation data were not available(SRC, 2006).

ATMOSPHERIC FATE: According to a model of gas/particle partitioning of semivolatile organic compounds in the atmosphere(1), 1-aziridineethanol, which has an estimated vapor pressure of 0.49 mm Hg at 25 °C(SRC), determined from a fragment constant method(2), will exist solely as a vapor in the ambient atmosphere. Vapor-phase 1-aziridineethanol 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 6 hours(SRC), calculated from its rate constant of 2.1x10-11 cu cm/molecule-sec at 25 °C(SRC) that was derived using a structure estimation method(3). 1-Aziridineethanol does not contain chromophores that absorb at wavelengths >290 nm and therefore is not expected to be susceptible to direct photolysis by sunlight(SRC).

Adverse EffectsOccupational hepatotoxin - Secondary hepatotoxins: the potential for toxic effect in the occupational setting is based on cases of poisoning by human ingestion or animal experimentation.
Soil Adsorption/Mobility · 1건

Using a structure estimation method based on molecular connectivity indices(1), the Koc of 1-aziridineethanol can be estimated to be 2.0(SRC). According to a classification scheme(2), this estimated Koc value suggests that 1-aziridineethanol is expected to have very high mobility in soil. However, the estimated pKa of 1-aziridineethanol is 7.8 (tertiary amine)(3), indicating that this compound will exist partially in cation form in the environment and cations generally have lower mobility in soil than their neutral counterparts(4).

Natural Pollution Sources2-(1-AZIRIDINYL)ETHANOL IS NOT KNOWN TO OCCUR IN NATURE.
Human Toxicity Excerpts/SIGNS AND SYMPTOMS/ Toxic. Irritant to skin and eyes.
Artificial Pollution Sources1-Aziridineethanol's former production and use as a chemical intermediate(1,2) may have resulted in its release to the environment through various waste streams(SRC).
Carcinogen Classification · 5건

2-(1-Aziridinyl)ethanol

Group 3: Not classifiable as to its carcinogenicity to humans

Volume 9: (1975) Some Aziridines, N-, S- and O-Mustards and Selenium

1987

1987

Environmental Bioconcentration · 1건

An estimated BCF of 3.1 was calculated for 1-aziridineethanol(SRC), using an estimated log Kow of -1.1(1) and a regression-derived equation(2). According to a classification scheme(3), this BCF suggests the potential for bioconcentration in aquatic organisms is low(SRC).

Volatilization from Water/Soil · 1건

The Henry's Law constant for 1-aziridineethanol is estimated as 7.8x10-10 atm-cu m/mole(SRC) using a fragment constant estimation method(1). The pKa of 1-aziridineethanol is 7.8 (tertiary amine)(2), indicating that this compound will exist partially as a cation in the environment. Based on this Henry's Law constant and the fact that anions do not volatilize, 1-aziridineethanol is expected to be essentially nonvolatile from moist soil or water surfaces(3). 1-Aziridineethanol is not expected to volatilize from dry soil surfaces(SRC) based upon an estimated vapor pressure of 0.49 mm Hg(SRC), determined from a fragment constant method(4).

Non-Human Toxicity Excerpts · 4건

/LABORATORY ANIMALS: Acute Exposure/ Single doses of 40-50 mg/kg body weight... IV to cats caused death in some animals within 2-4 hours. Single oral doses ranging from 125-1000 mg/kg body weight produced liver necrosis in rats. Oral administration of 10 mg/kg body weight to rats for 5 days caused depletion of bone marrow and atrophy of lymph nodes, thymus, and spleen.

/LABORATORY ANIMALS: Acute Exposure/ N-Hydroxyethyl Ethyleneimine rated 8 on rabbit eyes/ on scale of 1-10 with particular attention to cornea after 24 hr. 10= most severe injury/.

/LABORATORY ANIMALS: Chronic Exposure or Carcinogenicity/ Thirty 6-8 wk old female ICR/HA Swiss mice were given weekly SC injections of 0.3 mg 2-(1-Aziridinyl)ethanol in 0.05 mL tricaprylin for 75 wk... After 21 wk... first tumor occurred, 26 mice were alive and 10... had developed tumors at the injection site described as lymphosarcomas (5), fibrosarcomas (4), and an adenosarcoma. No tumors at the injection site occurred in 30 control mice treated with the vehicle for up to 93 weeks.

/GENOTOXICITY/ 2-(1-Aziridinyl)ethanol induced sex-linked recessive lethals in Drosophila melanogaster.

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 · 1건

The rate constant for the vapor-phase reaction of 1-aziridineethanol with photochemically-produced hydroxyl radicals has been estimated as 2.1x10-11 cu cm/molecule-sec at 25 °C(SRC) using a structure estimation method(1). This corresponds to an atmospheric half-life of about 6 hours at an atmospheric concentration of 5X10+5 hydroxyl radicals per cu cm(1). Measured hydrolysis data were not located for 1-aziridineethanol. However, the measured hydrolysis rate constant of the structurally similar compound ethylenimine is 5.2X10-7 sec-1 at 25 °C(2), which corresponds to a half-life of 15 days. 1-Aziridineethanol does not contain chromophores that absorb at wavelengths >290 nm and therefore is not expected to be susceptible to direct photolysis by sunlight(SRC).

안전 데이터

tsca
TSCA listed
rtecs
CM7000000
ridadr
2922
독성
LD50 orl-rat: 74 mg/kg JIHTAB 31,60,49
HS 번호
2933.99.9701
risk_code
24/25-34
hazard_code
T
safety_code
26-36/37/39-45-23
포장분류
II
위험 등급
6.1
기존화학 물질
KE-01990
유해 물질 데이터
1072-52-2(Hazardous Substances Data)
53 곳
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