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: | 544 | |
|---|---|---|
| Name: | N-[6-chloro-4-(ethylimino)-1,2,3,4-tetrahydro-1,3,5-triazin-2-ylidene]ethan-1-amine | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: Simazine | |
| Labels: | ||
| CAS: | 122-34-9 | |
| InChi Code: | InChI=1S/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13) |
Properties
M2.logKoc: Soil sorption coefficient as log(Koc) i
| Value | Source or prediction |
|---|---|
| 2.12 |
experimental value |
| 2.1139 |
Tab2.Model_2: logKoc (Training set) |
M3.GHLI: Global half-life index i
| Value | Source or prediction |
|---|---|
| 0.46615 |
experimental value |
| 0.0669 |
Tab2.Model_3: Global half-life index (Training set) |
M5.logHLn: Biotransformation half-lives in fish
| Value | Source or prediction |
|---|---|
| -0.939174539 |
experimental value |
| -0.5692 |
Tab2.Model_5: Metab. biotransf. fish (Training set) |