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: | 769 | |
|---|---|---|
| Name: | 8-thiatricyclo[7.4.0.0²,⁷]trideca-1(9),2(7),3,5,10,12-hexaene | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: Dibenzothiophene | |
| Labels: | ||
| CAS: | 132-65-0 | |
| InChi Code: | InChI=1S/C12H8S/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8H |
Properties
M2.logKoc: Soil sorption coefficient as log(Koc) i
| Value | Source or prediction |
|---|---|
| 4.05 |
experimental value |
| 3.9837 |
Tab2.Model_2: logKoc (Training set) |
M5.logHLn: Biotransformation half-lives in fish
| Value | Source or prediction |
|---|---|
| 0.830825461 |
experimental value |
| -0.0027 |
Tab2.Model_5: Metab. biotransf. fish (Training set) |