二环己烷并-18-冠-6

外观与性状：

白色至灰白色粉末

密度：

1.008g/cm3

熔点：

47-50 °C

沸点：

344°C

闪点：

113 °C

水溶解性：

Slightly soluble

折射率：

1.4909

蒸汽压：

0mmHg at 25°C

稳定性相关：

有毒，对眼和皮肤有刺激性。

其它信息：

1. 性状：白色结晶

2. 密度（g/mL,25/4℃）：1.102

3. 相对蒸汽密度（g/mL,空气=1）：未确定

4. 熔点（ºC）：47-50

5. 沸点（ºC,常压）：344

6. 沸点（ºC,5.2kPa）： 未确定

7. 折射率：1.4909

8. 闪点（ºC）： 113

9. 比旋光度（º）： 未确定

10. 自燃点或引燃温度（ºC）： 未确定

11. 蒸气压（kPa,25ºC）： 未确定

12. 饱和蒸气压（kPa,60ºC）： 未确定

13. 燃烧热（KJ/mol）：未确定

14. 临界温度（ºC）： 未确定

15. 临界压力（KPa）： 未确定

16. 油水（辛醇/水）分配系数的对数值： 未确定

17. 爆炸上限（%,V/V）：未确定

18. 爆炸下限（%,V/V）： 未确定

19. 溶解性：较易溶于水、醇、芳烃，也溶于石油醚。能使氢氧化钾、高锰酸钾、叔丁醇钾、金属钠和钾等溶于苯或甲苯。

包装等级：

III

风险类别：

6.1

海关代码：

29329995

WGK_Germany：

3
德国有关水污染物质的分类清单

危险类别码：

R23/24/25;R36/37/38

安全说明：

S26-S36/37/39-S45-S38-S28A

RTECS号：

HP5385000

危险标志：

T:Toxic;

CHEMICAL IDENTIFICATION

RTECS NUMBER :

HP5385000

CHEMICAL NAME :

Dibenzo(b,k)(1,4,7,10,13,16)hexaoxacyclooctadecin, eicosahydro-

CAS REGISTRY NUMBER :

16069-36-6

LAST UPDATED :

199710

DATA ITEMS CITED :

13

MOLECULAR FORMULA :

C20-H36-O6

MOLECULAR WEIGHT :

372.56

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :

Standard Draize test

ROUTE OF EXPOSURE :

Administration onto the skin

SPECIES OBSERVED :

Rodent - rabbit

REFERENCE :

DCTODJ Drug and Chemical Toxicology. (Marcel Dekker, 270 Madison Ave., New York, NY 10016) V.1- 1977/78- Volume(issue)/page/year: 8,451,1985

TYPE OF TEST :

Standard Draize test

ROUTE OF EXPOSURE :

Administration into the eye

SPECIES OBSERVED :

Rodent - rabbit

REFERENCE :

DCTODJ Drug and Chemical Toxicology. (Marcel Dekker, 270 Madison Ave., New York, NY 10016) V.1- 1977/78- Volume(issue)/page/year: 8,451,1985 ** ACUTE TOXICITY DATA **

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Rodent - rat

DOSE/DURATION :

176 mg/kg

TOXIC EFFECTS :

Behavioral - tremor Behavioral - convulsions or effect on seizure threshold Nutritional and Gross Metabolic - weight loss or decreased weight gain

REFERENCE :

DCTODJ Drug and Chemical Toxicology. (Marcel Dekker, 270 Madison Ave., New York, NY 10016) V.1- 1977/78- Volume(issue)/page/year: 8,451,1985

TYPE OF TEST :

LDLo - Lowest published lethal dose

ROUTE OF EXPOSURE :

Administration onto the skin

SPECIES OBSERVED :

Rodent - rat

DOSE/DURATION :

130 mg/kg

TOXIC EFFECTS :

Details of toxic effects not reported other than lethal dose value

REFERENCE :

85KYAH "Merck Index; an Encyclopedia of Chemicals, Drugs, and Biologicals", 11th ed., Rahway, NJ 07065, Merck & Co., Inc. 1989 Volume(issue)/page/year: 11,408,1989

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Intraperitoneal

SPECIES OBSERVED :

Rodent - rat

DOSE/DURATION :

55 mg/kg

TOXIC EFFECTS :

Behavioral - tremor Behavioral - convulsions or effect on seizure threshold Nutritional and Gross Metabolic - weight loss or decreased weight gain

REFERENCE :

DCTODJ Drug and Chemical Toxicology. (Marcel Dekker, 270 Madison Ave., New York, NY 10016) V.1- 1977/78- Volume(issue)/page/year: 8,451,1985

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Rodent - mouse

DOSE/DURATION :

192 mg/kg

TOXIC EFFECTS :

Behavioral - muscle contraction or spasticity

REFERENCE :

GISAAA Gigiena i Sanitariya. For English translation, see HYSAAV. (V/O Mezhdunarodnaya Kniga, 113095 Moscow, USSR) V.1- 1936- Volume(issue)/page/year: 52(11),72,1987

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Intraperitoneal

SPECIES OBSERVED :

Rodent - mouse

DOSE/DURATION :

53 mg/kg

TOXIC EFFECTS :

Behavioral - tremor Behavioral - convulsions or effect on seizure threshold Nutritional and Gross Metabolic - weight loss or decreased weight gain

REFERENCE :

DCTODJ Drug and Chemical Toxicology. (Marcel Dekker, 270 Madison Ave., New York, NY 10016) V.1- 1977/78- Volume(issue)/page/year: 8,451,1985

TYPE OF TEST :

LDLo - Lowest published lethal dose

ROUTE OF EXPOSURE :

Administration onto the skin

SPECIES OBSERVED :

Rodent - rabbit

DOSE/DURATION :

130 mg/kg

TOXIC EFFECTS :

Behavioral - ataxia Lungs, Thorax, or Respiration - respiratory stimulation

REFERENCE :

NTIS** National Technical Information Service. (Springfield, VA 22161) Formerly U.S. Clearinghouse for Scientific & Technical Information. Volume(issue)/page/year: OTS0571202 ** OTHER MULTIPLE DOSE TOXICITY DATA **

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Rodent - rat

DOSE/DURATION :

4575 mg/kg/61D-I

TOXIC EFFECTS :

Liver - hepatitis (hepatocellular necrosis), diffuse Biochemical - Enzyme inhibition, induction, or change in blood or tissue levels - dehydrogenases

REFERENCE :

GISAAA Gigiena i Sanitariya. For English translation, see HYSAAV. (V/O Mezhdunarodnaya Kniga, 113095 Moscow, USSR) V.1- 1936- Volume(issue)/page/year: 52(11),72,1987

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Rodent - rat

DOSE/DURATION :

910 mg/kg/26W-I

TOXIC EFFECTS :

Liver - other changes Biochemical - Enzyme inhibition, induction, or change in blood or tissue levels - true cholinesterase Biochemical - Enzyme inhibition, induction, or change in blood or tissue levels - transaminases

REFERENCE :

GISAAA Gigiena i Sanitariya. For English translation, see HYSAAV. (V/O Mezhdunarodnaya Kniga, 113095 Moscow, USSR) V.1- 1936- Volume(issue)/page/year: 52(11),72,1987 ** REPRODUCTIVE DATA **

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Oral

DOSE :

105 mg/kg

SEX/DURATION :

female 1-21 day(s) after conception

TOXIC EFFECTS :

Reproductive - Effects on Embryo or Fetus - other effects to embryo

REFERENCE :

GISAAA Gigiena i Sanitariya. For English translation, see HYSAAV. (V/O Mezhdunarodnaya Kniga, 113095 Moscow, USSR) V.1- 1936- Volume(issue)/page/year: 52(11),72,1987

毒理学数据：

急性毒性：小鼠口经LD50： 176 mg/kg；大鼠LD50： 192 mg/kg

           小鼠腹腔LD50： 53mg/kg；大鼠LD50： 55 mg/kg

分子结构数据

 

分子性质数据：

1、   摩尔折射率：51.43

2、   摩尔体积（cm³/mol）：123.9

3、   等张比容（90.2K）：346.3

4、   表面张力（dyne/cm）：60.9

5、   极化率（10^-24cm³）：20.39

计算化学数据

1.疏水参数计算参考值（XlogP）:1.8

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:0

5.互变异构体数量:无

6.拓扑分子极性表面积55.4

7.重原子数量:26

8.表面电荷:0

9.复杂度:300

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:4

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

• 
  二环己烷并-18-冠-6红外图谱(IR1)
• 
  二环己烷并-18-冠-6质谱(MS)
• 
  二环己烷并-18-冠-6核磁图(¹HNMR)