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: | 678 | |
|---|---|---|
| Name: | 2-[(2R)-butan-2-yl]-4,6-dinitrophenol | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: 2-Sec-butyl-4,6-dinitrophenol The representation of nitro groups was fixed | |
| Labels: | ||
| CAS: | 88-85-7 | |
| InChi Code: | InChI=1S/C10H12N2O5/c1-3-6(2)8-4-7(11(14)15)5-9(10(8)13)12(16)17/h4-6,13H,3H2,1-2H3/t6-/m1/s1 |
Properties
M1.pLC50: 96-h Fathead minnow toxicity as log(1/LC50) [-log(mol/L)]
| Value | Source or prediction |
|---|---|
| 5.65 |
experimental value |
| 5.7118 |
Tab2.Model_1: P. promelas LC50 (Training set) |
M2.logKoc: Soil sorption coefficient as log(Koc) i
| Value | Source or prediction |
|---|---|
| 2.4 |
experimental value |
| 3.0064 |
Tab2.Model_2: logKoc (Training set) |