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: | 1951 | |
|---|---|---|
| Name: | tris(1,1,2,2,3,3,4,4,4-nonafluorobutyl)amine | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: perfluorotributylamine | |
| Labels: | ||
| CAS: | 311-89-7 | |
| InChi Code: | InChI=1S/C12F27N/c13-1(14,7(25,26)27)4(19,20)10(34,35)40(11(36,37)5(21,22)2(15,16)8(28,29)30)12(38,39)6(23,24)3(17,18)9(31,32)33 |
Properties
M14.pLD50: Acute oral toxicity in rat as log(1/LD50) [-log(mmol/kg)] i
| Value | Source or prediction |
|---|---|
| 1.827 |
experimental value |
| 1.9342 |
Tab2.Model_14: PFC oral rat LD50 (Training set) |
M16.logVP: Vapor pressure as log(VP) [log(mm Hg)]
| Value | Source or prediction |
|---|---|
| -0.258 |
experimental value |
| -1.0418 |
Tab2.Model_16: PFC vapor pressure (Training set) |