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: | 56 | |
|---|---|---|
| Name: | N-tert-butyl-4-chloro-6-(ethylimino)-1,6-dihydro-1,3,5-triazin-2-amine | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: Terbuthylazine | |
| Labels: | ||
| CAS: | 5915-41-3 | |
| InChi Code: | InChI=1S/C9H16ClN5/c1-5-11-7-12-6(10)13-8(14-7)15-9(2,3)4/h5H2,1-4H3,(H2,11,12,13,14,15) |
Properties
M2.logKoc: Soil sorption coefficient as log(Koc) i
| Value | Source or prediction |
|---|---|
| 2.32 |
experimental value |
| 2.5617 |
Tab2.Model_2: logKoc (Training set) |
M22.pEC50: Daphnia toxicity as log(1/EC50) [-log(mol/L)]
| Value | Source or prediction |
|---|---|
| 4.03 |
experimental value |
| 3.9148 |
Tab2.Model_22: (B)TAZ D.magna EC50 (Training set) |