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: | 530 | |
|---|---|---|
| Name: | N-methyl-1-[2-(propan-2-yloxy)phenoxy]methanimidic acid | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: Propoxur | |
| Labels: | ||
| CAS: | 114-26-1 | |
| InChi Code: | InChI=1S/C11H15NO3/c1-8(2)14-9-6-4-5-7-10(9)15-11(13)12-3/h4-8H,1-3H3,(H,12,13) |
Properties
M1.pLC50: 96-h Fathead minnow toxicity as log(1/LC50) [-log(mol/L)]
| Value | Source or prediction |
|---|---|
| 4.38 |
experimental value |
| 4.2253 |
Tab2.Model_1: P. promelas LC50 (Training set) |
M2.logKoc: Soil sorption coefficient as log(Koc) i
| Value | Source or prediction |
|---|---|
| 1.45 |
experimental value |
| 2.4775 |
Tab2.Model_2: logKoc (Training set) |
M3.GHLI: Global half-life index i
| Value | Source or prediction |
|---|---|
| -0.73023 |
experimental value |
| -1.294 |
Tab2.Model_3: Global half-life index (Training set) |