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: | 149 | |
|---|---|---|
| Name: | 3-[(2R)-1-methylpyrrolidin-2-yl]pyridine | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: Nicotine | |
| Labels: | ||
| CAS: | 54-11-5 | |
| InChi Code: | InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m1/s1 |
Properties
M2.logKoc: Soil sorption coefficient as log(Koc) i
| Value | Source or prediction |
|---|---|
| 2.01 |
experimental value |
| 2.5702 |
Tab2.Model_2: logKoc (Training set) |
M23.pLC50: 96-h Rainbow trout toxicity as log(1/LC50) [-log(mol/L)]
| Value | Source or prediction |
|---|---|
| 4.61 |
experimental value |
| 4.6254 |
Tab2.Model_23: (B)TAZ O. mykiss LC50 (Training set) |