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| CAS No.: | 959-98-8 |
|---|---|
| Name: | Endosulfan I |
| Molecular Structure: | |
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| Formula: | C9H6Cl6O3S |
| Molecular Weight: | 406.929 |
| Synonyms: | 5-Norbornene-2,3-dimethanol,1,4,5,6,7,7-hexachloro-, cyclic sulfite, endo- (8CI);Endosulfan A (7CI);Endosulphan I;Thiodan I;a-Benzoepin;a-ES;a-Endosulfan;a-Thiodan;b-Thionex; |
| EINECS: | 203-777-6 |
| Density: | 1.95 g/cm3 |
| Melting Point: | 109°C |
| Boiling Point: | 449.738 °C at 760 mmHg |
| Flash Point: | 225.794 °C |
| Solubility: | Insoluble in water |
| Appearance: | Brown crystals |
| Hazard Symbols: |
 T, N, Xn, F
|
| Risk Codes: | 24/25-36-50-53-25-67-65-62-53-48/20-38-11 |
| Safety: | 36/37-45-60-61-62 |
| PSA: | 54.74000 |
| LogP: | 4.55550 |
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Specification
The Endosulfan I with the CAS number 959-98-8 is also called 6,9-Methano-2,4,3-benzodioxathiepin,6,7,8,9,10,10-hexachloro-1,5,5a,6,9,9a-hexahydro-, 3-oxide, (3a,5ab,6a,9a,9ab)-. Its molecular formula is C9H6Cl6O3S.This chemical is a polychlorinated compound used for controlling a variety of insects. This chemical belongs to the following product categories: (1)EA - EOHeterocyclic Building Blocks; (2)S-ContainingMethod Specific; (3)2000/60/ECMore...Close...; (4)Others; (5)2000/60/EC; (6)AcaricidesPesticides; (7)Alpha sort; (8)CyclodienesPesticides&Metabolites; (9)E; (10)EA - EOMethod Specific; (11)E-GAlphabetic; (12)European Community: ISO and DIN; (13)Insecticides; (14)Pesticides; (15)Pesticides&Metabolites; (16)CyclodienesAlphabetic.
The properties of the chemical are: (1)ACD/LogP: 3.13; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.12; (4)ACD/LogD (pH 7.4): 3.12; (5)ACD/BCF (pH 5.5): 139.54; (6)ACD/BCF (pH 7.4): 139.54; (7)ACD/KOC (pH 5.5): 1193.4; (8)ACD/KOC (pH 7.4): 1193.4; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 54.74 Å2; (13)Index of Refraction: 1.674; (14)Molar Refractivity: 78.38 cm3; (15)Molar Volume: 208.7 cm3; (16)Polarizability: 31.07×10-24cm3; (17)Surface Tension: 74.9 dyne/cm; (18)Enthalpy of Vaporization: 68.12 kJ/mol; (19)Vapour Pressure: 7.42×10-8 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: ClC3(Cl)[C@]1(Cl)C(/Cl)=C(/Cl)[C@@]3(Cl)[C@@H]2COS(=O)OC[C@H]12
(2)InChI: InChI=1/C9H6Cl6O3S/c10-5-6(11)8(13)4-2-18-19(16)17-1-3(4)7(5,12)9(8,14)15/h3-4H,1-2H2/t3-,4+,7+,8-,19+
(3)InChIKey: RDYMFSUJUZBWLH-HBJABFJCBW
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mammal (species unspecified) | LD50 | unreported | 76mg/kg (76mg/kg) | Defense des Vegetaux. Vol. 44(262), Pg. 37, 1990. | |
| rat | LD50 | oral | 76mg/kg (76mg/kg) | National Technical Information Service. Vol. PB85-143766, |