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: | 656 | |
|---|---|---|
| Name: | (1R,2R,5S,6R,7S)-1,5,7,8,9,10,10-heptachlorotricyclo[5.2.1.0²,⁶]deca-3,8-diene | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: Heptachlor | |
| Labels: | ||
| CAS: | 76-44-8 | |
| InChi Code: | InChI=1S/C10H5Cl7/c11-4-2-1-3-5(4)9(15)7(13)6(12)8(3,14)10(9,16)17/h1-5H/t3-,4+,5-,8-,9+/m1/s1 |
Properties
M2.logKoc: Soil sorption coefficient as log(Koc) i
| Value | Source or prediction |
|---|---|
| 4.01 |
experimental value |
| 4.1968 |
Tab2.Model_2: logKoc (Training set) |
M5.logHLn: Biotransformation half-lives in fish
| Value | Source or prediction |
|---|---|
| 1.445825461 |
experimental value |
| 2.2215 |
Tab2.Model_5: Metab. biotransf. fish (Training set) |