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: | 401 | |
|---|---|---|
| Name: | N-methyl-1-(naphthalen-1-yloxy)methanimidic acid | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: Carbaryl (sevin) | |
| Labels: | ||
| CAS: | 63-25-2 | |
| InChi Code: | InChI=1S/C12H11NO2/c1-13-12(14)15-11-8-4-6-9-5-2-3-7-10(9)11/h2-8H,1H3,(H,13,14) |
Properties
M1.pLC50: 96-h Fathead minnow toxicity as log(1/LC50) [-log(mol/L)]
| Value | Source or prediction |
|---|---|
| 4.36 |
experimental value |
| 4.2128 |
Tab2.Model_1: P. promelas LC50 (Training set) |
M2.logKoc: Soil sorption coefficient as log(Koc) i
| Value | Source or prediction |
|---|---|
| 2.37 |
experimental value |
| 2.648 |
Tab2.Model_2: logKoc (Training set) |
M3.GHLI: Global half-life index i
| Value | Source or prediction |
|---|---|
| -0.57294 |
experimental value |
| -1.0172 |
Tab2.Model_3: Global half-life index (Training set) |
M5.logHLn: Biotransformation half-lives in fish
| Value | Source or prediction |
|---|---|
| -1.179174539 |
experimental value |
| -1.123 |
Tab2.Model_5: Metab. biotransf. fish (Training set) |