1,3-二硝基芘

密度：

1.574g/cm3

沸点：

493.9ºC at 760 mmHg

闪点：

248ºC

折射率：

1.887

危险类别码：

20/21/22

危险标志：

Xn: Harmful;

CHEMICAL IDENTIFICATION

RTECS NUMBER :

UR2454000

CHEMICAL NAME :

Pyrene, 1,3-dinitro-

CAS REGISTRY NUMBER :

75321-20-9

LAST UPDATED :

199806

DATA ITEMS CITED :

26

MOLECULAR FORMULA :

C16-H8-N2-O4

MOLECULAR WEIGHT :

292.26

WISWESSER LINE NOTATION :

L666 B6 2AB PJ DNW FNW

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Intraperitoneal

SPECIES OBSERVED :

Rodent - rat

DOSE/DURATION :

23 mg/kg/4W-I

TOXIC EFFECTS :

Tumorigenic - Carcinogenic by RTECS criteria Skin and Appendages - tumors

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Subcutaneous

SPECIES OBSERVED :

Rodent - rat

DOSE/DURATION :

16 mg/kg/10W-I

TOXIC EFFECTS :

Tumorigenic - Carcinogenic by RTECS criteria Tumorigenic - tumors at site of application

TYPE OF TEST :

TD - Toxic dose (other than lowest)

ROUTE OF EXPOSURE :

Intraperitoneal

SPECIES OBSERVED :

Rodent - rat

DOSE/DURATION :

35071 ug/kg/4W-I

TOXIC EFFECTS :

Tumorigenic - equivocal tumorigenic agent by RTECS criteria Skin and Appendages - tumors

MUTATION DATA

TYPE OF TEST :

Mutation in mammalian somatic cells

TEST SYSTEM :

Rodent - hamster Ovary

DOSE/DURATION :

500 ug/L

REFERENCE :

MUREAV Mutation Research. (Elsevier Science Pub. B.V., POB 211, 1000 AE Amsterdam, Netherlands) V.1- 1964- Volume(issue)/page/year: 119,387,1983 *** REVIEWS *** IARC Cancer Review:Animal Limited Evidence IMEMDT IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man. (WHO Publications Centre USA, 49 Sheridan Ave., Albany, NY 12210) V.1- 1972- Volume(issue)/page/year: 46,201,1989 IARC Cancer Review:Human No Adequate Data IMEMDT IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man. (WHO Publications Centre USA, 49 Sheridan Ave., Albany, NY 12210) V.1- 1972- Volume(issue)/page/year: 46,201,1989 IARC Cancer Review:Group 3 IMEMDT IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man. (WHO Publications Centre USA, 49 Sheridan Ave., Albany, NY 12210) V.1- 1972- Volume(issue)/page/year: 46,201,1989

分子结构数据

1、   摩尔折射率：85.55

2、   摩尔体积（cm³/mol）：185.6

3、   等张比容（90.2K）：560.6

4、   表面张力（dyne/cm）：83.1

5、   极化率：33.91

6、   介电常数：未确定

计算化学数据

1.疏水参数计算参考值（XlogP）:4.7

2.氢键供体数量:0

3.氢键受体数量:4

4.可旋转化学键数量:0

5.互变异构体数量:无

6.拓扑分子极性表面积91.6

7.重原子数量:22

8.表面电荷:0

9.复杂度:446

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