10967/209 - QDB Compounds

QsarDB Repository

Prana, V.; Fayet, G.; Rotureau, P.; Adamo, C. Development of validated QSPR models for impact sensitivity of nitroaliphatic compounds. J. Hazard. Mater. 2012, 235-236, 169–177.

Compound

ID:mol44
Name:2,2-Dinitropropyl 4,4,4-trinitrobutyramide
Description:
Labels:
CAS:71706-42-8
InChi Code:InChI=1S/C7H10N6O11/c1-6(9(15)16,10(17)18)4-8-5(14)2-3-7(11(19)20,12(21)22)13(23)24/h2-4H2,1H3,(H,8,14)

Properties

h50: Impact sensitivity [cm]

ValueSource or prediction
72

experimental value

log_h50: Impact sensitivity as log h50% [log(cm)]

ValueSource or prediction
1.86

experimental value

1.79

Eq.11: Model for nitroaliphatic compounds with constitutional descriptors (Validation set)