Gramatica, P.; Cassani, S.; Chirico, N. QSARINS-chem: Insubria datasets and new QSAR/QSPR models for environmental pollutants in QSARINS. J. Comput. Chem. 2014, 35, 1036–1044.
Compound
| ID: | 647 | |
|---|---|---|
| Name: | (1R,2S,3R,6S,7R,8S,9R,11S)-3,4,5,6,13,13-hexachloro-10-oxapentacyclo[6.3.1.1³,⁶.0²,⁷.0⁹,¹¹]tridec-4-ene | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: Endrin | |
| Labels: | ||
| CAS: | 72-20-8 | |
| InChi Code: | InChI=1S/C12H8Cl6O/c13-8-9(14)11(16)5-3-1-2(6-7(3)19-6)4(5)10(8,15)12(11,17)18/h2-7H,1H2/t2-,3+,4+,5-,6+,7-,10-,11+ |
Properties
M2.logKoc: Soil sorption coefficient as log(Koc) i
| Value | Source or prediction |
|---|---|
| 4.08 |
experimental value |
| 3.7619 |
Tab2.Model_2: logKoc (Training set) |
M5.logHLn: Biotransformation half-lives in fish
| Value | Source or prediction |
|---|---|
| 1.570825461 |
experimental value |
| 1.3535 |
Tab2.Model_5: Metab. biotransf. fish (Training set) |