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: | 67 | |
|---|---|---|
| Name: | N'-(2-chlorobenzenesulfonyl)-N-(6-methoxy-4-methyl-1,2-dihydro-1,3,5-triazin-2-ylidene)carbamimidic acid | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: Chlorosulfuron | |
| Labels: | ||
| CAS: | 64902-72-3 | |
| InChi Code: | InChI=1S/C12H12ClN5O4S/c1-7-14-10(17-12(15-7)22-2)16-11(19)18-23(20,21)9-6-4-3-5-8(9)13/h3-6H,1-2H3,(H2,14,15,16,17,18,19) |
Properties
M2.logKoc: Soil sorption coefficient as log(Koc) i
| Value | Source or prediction |
|---|---|
| 1.61 |
experimental value |
| 2.2998 |
Tab2.Model_2: logKoc (Training set) |
M21.pEC50: 72-h Algal toxicity as log(1/EC50) [-log(mol/L)]
| Value | Source or prediction |
|---|---|
| 6.72 |
experimental value |
| 5.9937 |
Tab2.Model_21: (B)TAZ P. subcapitata EC50 (Training set) |
M22.pEC50: Daphnia toxicity as log(1/EC50) [-log(mol/L)]
| Value | Source or prediction |
|---|---|
| 3.5 |
experimental value |
| 3.6201 |
Tab2.Model_22: (B)TAZ D.magna EC50 (Training set) |
M23.pLC50: 96-h Rainbow trout toxicity as log(1/LC50) [-log(mol/L)]
| Value | Source or prediction |
|---|---|
| 3.47 |
experimental value |
| 3.6773 |
Tab2.Model_23: (B)TAZ O. mykiss LC50 (Training set) |