2-Butenoic acid,3-[(dimethoxyphosphinyl)oxy]-, 1-phenylethyl ester, (2E)-
- 中文别名：丁烯磷
- 中文释义：巴毒磷;八毒磷;丁烯磷
- 英文别名：crotoxyphos;
rac-(1R)-1-phenylethyl (2E)-3-[(dimethoxyphosphoryl)oxy]but-2-enoate;
4-Hexenoic acid,3-oxo-,methyl ester;
Crotonyl-essigsaeure-methylester;
Crotoxyphos;
(RS)-1-phenylethyl 3-(dimethoxyphosphinoyloxy)isocrotonate;
crotoxyfos;
METHYL (E)-3-OXO-4-HEXENOATE;
1-phenylethyl (2E)-3-[(dimethoxyphosphinyl)oxy]-2-butenoate
- CAS No.：7700-17-6
- 分子式：
C14H19O6P
- 分子量：314.3
- 精确分子量：314.09200
- PSA：80.87000
- InChI：The Key: XXXSILNSXNPGKG-ZHACJKMWSA-N
- 分子结构式：
物化性质
- 密度：
- 1.198 g/cm3
- 沸点：
- 365.6ºC at 760 mmHg
- 闪点：
- 188.5ºC
- 折射率：
- 1.502
- 存储条件/存储方法：
- 库房通风低温干燥,与食品原料分开储运
- 稳定性相关：
受热分解有毒氧化磷气体
安全信息
- 密度：
- 1.198 g/cm3
- 沸点：
- 365.6ºC at 760 mmHg
- 闪点：
- 188.5ºC
- 折射率：
- 1.502
- 存储条件/存储方法：
- 库房通风低温干燥,与食品原料分开储运
- 稳定性相关：
受热分解有毒氧化磷气体
毒理性
CHEMICAL IDENTIFICATION
- RTECS NUMBER :
- GQ5075000
- CHEMICAL NAME :
- Crotonic acid, 3-hydroxy-, alpha-methylbenzyl ester, dimethyl phosphate, (E)-
- CAS REGISTRY NUMBER :
- 7700-17-6
- LAST UPDATED :
- 199610
- DATA ITEMS CITED :
- 28
- MOLECULAR FORMULA :
- C14-H19-O6-P
- MOLECULAR WEIGHT :
- 314.30
- WISWESSER LINE NOTATION :
- 1YR&OV1UY1&OPO&O1&O1
HEALTH HAZARD DATA
ACUTE TOXICITY DATA
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 38400 ug/kg
- TOXIC EFFECTS :
- Biochemical - Enzyme inhibition, induction, or change in blood or tissue levels - true cholinesterase
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Administration onto the skin
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 202 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Subcutaneous
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 47 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Unreported
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 64800 ug/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 39800 ug/kg
- TOXIC EFFECTS :
- Biochemical - Enzyme inhibition, induction, or change in blood or tissue levels - true cholinesterase
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intraperitoneal
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 71 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Subcutaneous
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 15 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intravenous
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 4500 ug/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Unreported
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 40 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Mammal - cat
- DOSE/DURATION :
- 802 mg/kg
- TOXIC EFFECTS :
- Biochemical - Enzyme inhibition, induction, or change in blood or tissue levels - true cholinesterase
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Administration onto the skin
- SPECIES OBSERVED :
- Rodent - rabbit
- DOSE/DURATION :
- 385 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Bird - chicken
- DOSE/DURATION :
- 111 mg/kg
- TOXIC EFFECTS :
- Behavioral - convulsions or effect on seizure threshold
- TYPE OF TEST :
- LC50 - Lethal concentration, 50 percent kill
- ROUTE OF EXPOSURE :
- Inhalation
- SPECIES OBSERVED :
- Mammal - species unspecified
- DOSE/DURATION :
- 88 mg/m3
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Unreported
- SPECIES OBSERVED :
- Mammal - species unspecified
- DOSE/DURATION :
- 125 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Bird - wild bird species
- DOSE/DURATION :
- 56200 ug/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 457 mg/kg/17W-I
- TOXIC EFFECTS :
- Blood - changes in erythrocyte (RBC) count Blood - changes in leukocyte (WBC) count Biochemical - Enzyme inhibition, induction, or change in blood or tissue levels - true cholinesterase
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 15 mg/kg/43W-I
- TOXIC EFFECTS :
- Blood - changes in other cell count (unspecified) Biochemical - Enzyme inhibition, induction, or change in blood or tissue levels - true cholinesterase
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Mammal - dog
- DOSE/DURATION :
- 60600 ug/kg/30D-I
- TOXIC EFFECTS :
- Biochemical - Enzyme inhibition, induction, or change in blood or tissue levels - true cholinesterase
MUTATION DATA
- TYPE OF TEST :
- Mutation in mammalian somatic cells
- TEST SYSTEM :
- Rodent - mouse Lymphocyte
- DOSE/DURATION :
- 180 mg/L
- REFERENCE :
- NTIS** National Technical Information Service. (Springfield, VA 22161) Formerly U.S. Clearinghouse for Scientific & Technical Information. Volume(issue)/page/year: PB84-138973 *** REVIEWS *** TOXICOLOGY REVIEW RREVAH Residue Reviews. (Springer-Verlag New York, Inc., Service Center, 44 Hartz Way, Secaucus, NJ 07094) V.1- 1962- Volume(issue)/page/year: 46,1,1973 *** U.S. STANDARDS AND REGULATIONS *** EPA FIFRA 1988 PESTICIDE SUBJECT TO REGISTRATION OR RE-REGISTRATION FEREAC Federal Register. (U.S. Government Printing Office, Supt. of Documents, Washington, DC 20402) V.1- 1936- Volume(issue)/page/year: 54,7740,1989 *** OCCUPATIONAL EXPOSURE LIMITS *** OEL-RUSSIA:STEL 0.2 mg/m3;Skin JAN 1993
- 毒理学数据：
口服-大鼠 LD50: 38.4 毫克/公斤; 口服-小鼠 LD50: 39.8 毫克/公斤
分子结构与计算化学数据
分子结构数据
五、分子性质数据：
1、 摩尔折射率：77.38
2、 摩尔体积（cm3/mol）：262.1
3、 等张比容（90.2K）：660.4
4、 表面张力（dyne/cm）：40.2
5、 介电常数（F/m）：
6、 偶极距（D）：
7、 极化率（10-24cm3）：30.67
计算化学数据
1.疏水参数计算参考值（XlogP）:无
2.氢键供体数量:0
3.氢键受体数量:6
4.可旋转化学键数量:8
5.互变异构体数量:无
6.拓扑分子极性表面积71.1
7.重原子数量:21
8.表面电荷:0
9.复杂度:406
10.同位素原子数量:0
11.确定原子立构中心数量:0
12.不确定原子立构中心数量:1
13.确定化学键立构中心数量:1
14.不确定化学键立构中心数量:0
15.共价键单元数量:1
