기본 정보
- CAS
625-53-6- 표준 SMILES
CCNC(N)=S- InChIKey
GMEHFXXZSWDEDB-UHFFFAOYSA-N- 분자식
- C3H8N2S
- 평균 분자량
- 104.18 g/mol
- 단동위원소 질량
- 104.04081926
개요
N-ethylthiourea is a member of the class of thioureas that is thiourea in which one of the hydrogens is replaced by an ethyl group. It is functionally related to a thiourea.
이름 및 식별자
- 우선 이름
- Ethylthiourea
- IUPAC
- ethylthiourea
- 영어명
- Ethylthiourea
- 분자식
- C3H8N2S
- 분자량
- 104.17
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
625-53-6- PubChem CID
- 3032338
- DTXSID
DTXSID0060804- ChEMBL
CHEMBL116961- ChEBI
CHEBI:188349- UNII
- U54OR2E97E
- EC Number
- 210-899-3
- Nikkaji
- J54.440J
물성
구조 계산 물성
- XLogP
- -0.2
- 극성 표면적
- 70.1 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 1
- 회전 가능 결합 수
- 1
- 무거운 원자 수
- 6
- 형식 전하
- 0
- 복잡도
- 52.8
실험 및 물리화학적 성질
LogP
log Kow= -0.21 (exp)
-0.21
물리화학적 성질
- 녹는점
- 108 · 108-110 °C(lit.)
- 끓는 점
- 132 °C · 132 °C
- 밀도
- 1.055 · 1.055 (estimate)
- 굴절률
- 1.55 · 1.5500 (estimate)
- 저장 조건
- Store at RT
- 용해도
- 25 mg/mL, · 메탄올: 용해성25mg/mL, 투명, 무색
- 물리적 상태
- 고체
- 산도 계수 (pKa)
- 14.97 · 14.97±0.29(Predicted)
- 색상
- 흰색에서 황백색까지
- 수용성
- 물에 용해됨(24g/L).
- BRN
- 1699551 · 1699551
- Henry's Law Constant
- 4.2 · 4.2×102 mol/(m3Pa) at 25℃, HSDB (2015)
- InChI
- InChI=1S/C3H8N2S/c1-2-5-3(4)6/h2H2,1H3,(H3,4,5,6)
- InChIKey
- GMEHFXXZSWDEDB-UHFFFAOYSA-N
- SMILES
- N(CC)C(N)=S
- EPA
- Ethylthiourea (625-53-6)
안전 및 규제
GHS 분류
GHS Classification
Danger
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
P264, P270, P301+P316, P321, P330, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 47 reports by companies from 2 notifications to the ECHA C&L Inventory.
유해성 정보
Shipment Methods and Regulations
No person may /transport,/ offer or accept a hazardous material for transportation in commerce unless that material is properly classed, described, packaged, marked, labeled, and in condition for shipment as required or authorized by ... /the hazardous materials regulations (49 CFR 171-177)./
독성 정보
Environmental Fate
TERRESTRIAL FATE: The estimated Koc(1,SRC) indicates that N-ethylthiourea may be highly mobile in soil(2). The estimated low value for Henry's Law constant(3) suggests that volatilization of N-ethylthiourea from moist soil would not be important(SRC).
AQUATIC FATE: Thiourea was found to be stable towards hydrolysis and photolysis. Therefore, hydrolysis and photolysis of N-ethylthiourea, which is structurally similar to thiourea, may not be important(SRC). Based on the estimated low value of 18(2,SRC) for Koc, adsorption of N-ethylthiourea to suspended solids and sediment should not be important and N-ethylthiourea should be present mostly in the aquatic phase in water(SRC). The estimated BCF value of less than 1(2,SRC) indicates that N-ethylthiourea would not bioconcentrate in aquatic organisms in water. Based on the estimated value of Henry's Law constant (H) of 2.35X10-8 atm-cu m/mole at 25 °C(3) and the volatility characteristics associated with H(2), volatilization of N-ethylthiourea from water would not be important(SRC).
ATMOSPHERIC FATE: Based on an estimation method(1), the rate constant for the reaction of vapor-phase N-ethylthiourea with photochemically generated hydroxyl radicals in the atmosphere is 9.96X10-11 cu cm/molecule-sec. Assuming the daily average concn of hydroxyl radicals in the atmosphere as 5X10+5/cu cm(2), the half-life for the reaction would be 4 hr. Based on a water solubility of 23,857 mg/l(SRC) estimated from the experimental log Kow value of -0.21(3) and a regression equation(4), wet deposition may partly remove N-ethylthiourea from the atmosphere(SRC). If present in particulate form, N-ethylthiourea may also be removed from the atmosphere by dry deposition(SRC).
Soil Adsorption/Mobility
Based upon an experimental value of -0.21 for log Kow(1), the Koc for N-ethylthiourea can be estimated to be 18 from a linear regression-derived equation(2,SRC). This estimated Koc suggests that N-ethylthiourea will be highly mobile in soil(3,SRC).
Human Toxicity Excerpts
In the manufacture of rubber, irritant contact dermatitis may occur from a variety of acids, alkalies, detergents, and solvents used in the process. Allergic contact dermatitis occurs not infrequently and is almost always due to an organic accelerator or antioxidant. While the list of potential sensitizing accelerators and antioxidants is enormous, common allergens include ... thioureas. /Thioureas/
Artificial Pollution Sources
Since N-ethylthiourea can be used as a corrosion inhibitor for metal, as a bactericide, as a photographic chemical agent and as a chemical intermediate(1), release to the environment may occur during waste disposal from its production and use(SRC).
Volatilization from Water/Soil
The Henry's Law constant for N-ethylthiourea can be estimated to be approximately 2.35X10-8 atm-cu m/mole at 25 °C using a chemical structure estimation method(1,SRC). Based on this value and the volatility characteristics associated with Henry's Law constant(2), N-ethylthiourea should be less volatile than water.
Environmental Abiotic Degradation
In tests to assess the environmental hazard of chemicals, thiourea was found to be stable towards hydrolysis and photolysis(1). Therefore, hydrolysis and photolysis of N-ethylthiourea, which is structurally similar to thiourea, may not be important(SRC). Based on an estimation method, the rate constant for the reaction of vapor-phase N-ethylthiourea with hydroxyl radicals has been estimated to be 9.96X10-11 cu cm/molecule-sec(2,SRC). Assuming the daily average concn of hydroxyl radicals in the atmosphere of 5X10+5/cu cm(3), the half-life for this reaction has been estimated to be 4 hrs(SRC).
Probable Routes of Human Exposure
Since N-ethylthiourea has been patented to be useful as a corrosion inhibitor for metal, as a bactericide, as a photographic chemical agent and as a chemical intermediate(1), the probable routes of exposure are inhalation of dust and skin absorption of the compound during its production, use and disposal(SRC).
NIOSH (NOES Survey 1981-1983) has statistically estimated that 1,031 workers are potentially exposed to N-ethylthiourea in the USA(1).
Environmental Fate/Exposure Summary
The release of N-ethylthiourea in the environment is expected to occur during waste disposal from its production and use. If released to soil, biodegradation of N-ethylthiourea may be an important removal process. Because of the estimated low Koc value in soil, N-ethylthiourea may rapidly leach from soil. The volatilization of N-ethylthiourea from moist soil is not expected to be an important removal process. Neither photolysis nor hydrolysis are expected to be important in water. Based on its low Koc value, the compound will not remain adsorbed to particulate matter and sediment in water, but instead will be present in the water column. Based on its estimated low values for Henry's Law constant and bioconcentration factor, neither volatilization from water nor bioconcentration in aquatic organisms would be important for N-ethylthiourea. In the atmosphere, vapor phase N-ethylthiourea would be removed from the atmosphere with an estimated half-life of 4 hr due to reaction with hydroxyl radicals. The primary removal processes for particulate N-ethylthiourea from the atmosphere may be wet and dry deposition. Worker exposure to N-ethylthiourea is likely to occur both by dermal and inhalation routes during the production, use and disposal of the compound. (SRC)
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- YT3700000
- ridadr
- UN 2811 6.1/PG 3
- 독성
- mouse,LDLo,oral,500mg/kg (500mg/kg),Teratology, The International Journal of Abnormal Development. Vol. 23, Pg. 335, 1981.
- risk_code
- 25
- hazard_code
- T
- safety_code
- 36/37/39-45
- 포장분류
- III
- 위험 등급
- 6.1
- Hazard Classifications
- Acute Tox. 3 Oral
- 스토리지 클래스
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- 유해 물질 데이터
- 625-53-6(Hazardous Substances Data)
화학 및 산업
용도 및 제조
Uses
Used as a metal corrosion inhibitor, bactericide, photographic chemical, and chemical intermediate; [HSDB]
Photographic Processing [Category: Other]
N-ethylthiourea can be used as a corrosion inhibitor for metal, as a bactericide, as a photographic chemical agent and as a chemical intermediate.
응용 분야
용도N-Ethylthiourea was used in the preparation of Re (III) complexes, which are precursors for the new rhenium complexes, potentially useful in nuclear medicine. It was also used in two-step protocol for the first chemoselective cleavage of 2-hydroxy acid amides
일반 설명N-Ethylthiourea forms adduct with silver halides and their single crystal X-ray structural and spectroscopic characterizations are described.
상·하류 제품 정보
하류 제품
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