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: | 931 | |
|---|---|---|
| Name: | (azepan-1-yl)(ethylsulfanyl)methanone | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: Hexahydro-1H-azepine-1-carbothioic acid. S-Ethyl ester | |
| Labels: | ||
| CAS: | 2212-67-1 | |
| InChi Code: | InChI=1S/C9H17NOS/c1-2-12-9(11)10-7-5-3-4-6-8-10/h2-8H2,1H3 |
Properties
M2.logKoc: Soil sorption coefficient as log(Koc) i
| Value | Source or prediction |
|---|---|
| 1.94 |
experimental value |
| 1.7733 |
Tab2.Model_2: logKoc (Training set) |
M5.logHLn: Biotransformation half-lives in fish
| Value | Source or prediction |
|---|---|
| -1.079174539 |
experimental value |
| -0.9238 |
Tab2.Model_5: Metab. biotransf. fish (Training set) |