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: | 1010 | |
|---|---|---|
| Name: | 5-tert-butyl-3-[2,4-dichloro-5-(propan-2-yloxy)phenyl]-2,3-dihydro-1,3,4-oxadiazol-2-one | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: Oxadiazon | |
| Labels: | ||
| CAS: | 19666-30-9 | |
| InChi Code: | InChI=1S/C15H18Cl2N2O3/c1-8(2)21-12-7-11(9(16)6-10(12)17)19-14(20)22-13(18-19)15(3,4)5/h6-8H,1-5H3 |
Properties
M2.logKoc: Soil sorption coefficient as log(Koc) i
| Value | Source or prediction |
|---|---|
| 3.51 |
experimental value |
| 3.2279 |
Tab2.Model_2: logKoc (Training set) |
M5.logHLn: Biotransformation half-lives in fish
| Value | Source or prediction |
|---|---|
| 0.770825461 |
experimental value |
| 0.2165 |
Tab2.Model_5: Metab. biotransf. fish (Training set) |