乙嘧替氟

密度：

1.52 g/cm3

沸点：

755.1ºC at 760 mmHg

闪点：

410.5ºC

折射率：

1.663

蒸汽压：

1.09E-22mmHg at 25°C

其它信息：

1.熔点：162～164℃。

CHEMICAL IDENTIFICATION

RTECS NUMBER :

DG9895000

CHEMICAL NAME :

Benzoic acid, 3-((3-(ethoxymethyl)-5-fluoro-3,6-dihydro-2,6-dioxo-1 (2H)-pyrimidinyl) carbonyl)-, 6-(benzoyloxy)-3-cyano-2-pyridinyl ester

CAS REGISTRY NUMBER :

110690-43-2

LAST UPDATED :

199503

DATA ITEMS CITED :

13

MOLECULAR FORMULA :

C28-H19-F-N4-O8

MOLECULAR WEIGHT :

558.51

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 :

1850 mg/kg

TOXIC EFFECTS :

Blood - changes in spleen Skin and Appendages - hair Nutritional and Gross Metabolic - body temperature decrease

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Subcutaneous

SPECIES OBSERVED :

Rodent - rat

DOSE/DURATION :

250 mg/kg

TOXIC EFFECTS :

Behavioral - food intake (animal) Gastrointestinal - hypermotility, diarrhea

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Rodent - mouse

DOSE/DURATION :

>5 gm/kg

TOXIC EFFECTS :

Gastrointestinal - other changes Blood - changes in spleen Nutritional and Gross Metabolic - body temperature decrease

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Primate - monkey

DOSE/DURATION :

250 mg/kg

TOXIC EFFECTS :

Sense Organs and Special Senses (Olfaction) - effect, not otherwise specified Gastrointestinal - hypermotility, diarrhea Blood - changes in spleen

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Rodent - rat

DOSE/DURATION :

3640 mg/kg/13W-I

TOXIC EFFECTS :

Blood - changes in erythrocyte (RBC) count Blood - changes in leukocyte (WBC) count Nutritional and Gross Metabolic - weight loss or decreased weight gain

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Rodent - rat

DOSE/DURATION :

3640 mg/kg/1Y-I

TOXIC EFFECTS :

Behavioral - food intake (animal) Blood - changes in spleen Blood - other changes

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Primate - monkey

DOSE/DURATION :

7280 mg/kg/1Y-I

TOXIC EFFECTS :

Nutritional and Gross Metabolic - changes in chlorine Biochemical - Enzyme inhibition, induction, or change in blood or tissue levels - dehydrogenases

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Primate - monkey

DOSE/DURATION :

2730 mg/kg/13W-I

TOXIC EFFECTS :

Blood - changes in serum composition (e.g. TP, bilirubin, cholesterol)

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Oral

DOSE :

520 mg/kg

SEX/DURATION :

female 17-21 day(s) after conception lactating female 21 day(s) post-birth

TOXIC EFFECTS :

Reproductive - Effects on Newborn - behavioral

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Oral

DOSE :

65 mg/kg

SEX/DURATION :

female 6-18 day(s) after conception

TOXIC EFFECTS :

Reproductive - Specific Developmental Abnormalities - musculoskeletal system

TYPE OF TEST :

Micronucleus test

MUTATION DATA

TYPE OF TEST :

Cytogenetic analysis

TEST SYSTEM :

Rodent - hamster Ovary

DOSE/DURATION :

60 mg/L

REFERENCE :

JTSCDR Journal of Toxicological Sciences. (Japanese Soc. of Toxicological Sciences, 4th Floor, Gakkai Center Bldg., 4-16, Yayoi 2-chome, Bunkyo-ku, Tokyo 113, Japan) V.1- 1976- Volume(issue)/page/year: 18(Suppl 3),11,1993

毒理学数据：

急性毒性LD₅₀小鼠，雄大鼠，雌大鼠(mg/kg)：＞5000，1850，1934 口服。

分子结构数据

1、  摩尔折射率：136.16

2、  摩尔体积（cm³/mol）：367.3

3、  等张比容（90.2K）：1094.6

4、  表面张力（dyne/cm）：78.8

5、  极化率（10-24cm3）：53.97

计算化学数据

1.疏水参数计算参考值（XlogP）:3.6

2.氢键供体数量:0

3.氢键受体数量:11

4.可旋转化学键数量:10

5.互变异构体数量:无

6.拓扑分子极性表面积156

7.重原子数量:41

8.表面电荷:0

9.复杂度:1110

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:0

13.确定化学键立构中心数量:0

14.不确定化学键立构中心数量:0

15.共价键单元数量:1