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: | 1217 | |
|---|---|---|
| Name: | 1,3-diethylbenzene | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: 1,3-Diethylbenzene | |
| Labels: | ||
| CAS: | 141-93-5 | |
| InChi Code: | InChI=1S/C10H14/c1-3-9-6-5-7-10(4-2)8-9/h5-8H,3-4H2,1-2H3 |
Properties
M1.pLC50: 96-h Fathead minnow toxicity as log(1/LC50) [-log(mol/L)]
| Value | Source or prediction |
|---|---|
| 4.51 |
experimental value |
| 4.3756 |
Tab2.Model_1: P. promelas LC50 (Training set) |
M5.logHLn: Biotransformation half-lives in fish
| Value | Source or prediction |
|---|---|
| 0.085825461 |
experimental value |
| 0.3383 |
Tab2.Model_5: Metab. biotransf. fish (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID1022003 | US EPA CompTox Dashboard |