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:	13
	Name:	(1Z,3S)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)pent-1-en-3-ol
	Description:	IUPAC names and InChI codes were generated with InstantJChem Original name was: Uniconazole-P
	Labels:
	CAS:	83657-17-4
	InChi Code:	InChI=1S/C15H18ClN3O/c1-15(2,3)14(20)13(19-10-17-9-18-19)8-11-4-6-12(16)7-5-11/h4-10,14,20H,1-3H3/b13-8-/t14-/m1/s1

Properties

M18.MP: Melting point [°C]

Value	Source or prediction
153	experimental value
131.8636	Tab2.Model_18: (B)TAZ melting point (Training set)

M19.logSw: Water solubility as log(Sw) [log(mg/L)]

Value	Source or prediction
0.925	experimental value
1.4188	Tab2.Model_19: (B)TAZ solubility in water (Training set)

M22.pEC50: Daphnia toxicity as log(1/EC50) [-log(mol/L)]

Value	Source or prediction
4.47	experimental value
4.4661	Tab2.Model_22: (B)TAZ D.magna EC50 (Training set)