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: | 72 | |
|---|---|---|
| Name: | methyl 3-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]thiophene-2-carboxylate | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: Thiameturon-methyl | |
| Labels: | ||
| CAS: | 79277-27-3 | |
| InChi Code: | InChI=1S/C12H13N5O6S2/c1-6-13-10(16-12(14-6)23-3)15-11(19)17-25(20,21)7-4-5-24-8(7)9(18)22-2/h4-5H,1-3H3,(H2,13,14,15,16,17,19) |
Properties
M2.logKoc: Soil sorption coefficient as log(Koc) i
| Value | Source or prediction |
|---|---|
| 1.65 |
experimental value |
| 2.0641 |
Tab2.Model_2: logKoc (Training set) |
M22.pEC50: Daphnia toxicity as log(1/EC50) [-log(mol/L)]
| Value | Source or prediction |
|---|---|
| 2.92 |
experimental value |
| 2.8163 |
Tab2.Model_22: (B)TAZ D.magna EC50 (Training set) |