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: | 1003 | |
|---|---|---|
| Name: | 2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: Alachlor | |
| Labels: | ||
| CAS: | 15972-60-8 | |
| InChi Code: | InChI=1S/C14H20ClNO2/c1-4-11-7-6-8-12(5-2)14(11)16(10-18-3)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3 |
Properties
M1.pLC50: 96-h Fathead minnow toxicity as log(1/LC50) [-log(mol/L)]
| Value | Source or prediction |
|---|---|
| 4.73 |
experimental value |
| 5.3813 |
Tab2.Model_1: P. promelas LC50 (Training set) |
M2.logKoc: Soil sorption coefficient as log(Koc) i
| Value | Source or prediction |
|---|---|
| 2.28 |
experimental value |
| 2.7802 |
Tab2.Model_2: logKoc (Training set) |
M5.logHLn: Biotransformation half-lives in fish
| Value | Source or prediction |
|---|---|
| -1.099174539 |
experimental value |
| -0.4208 |
Tab2.Model_5: Metab. biotransf. fish (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID1022265 | US EPA CompTox Dashboard |