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:	332
	Name:	4-[(2S)-butan-2-yl]phenol
	Description:	IUPAC names and InChI codes were generated with InstantJChem Original name was: 4-(1-Methylpropyl)phenol
	Labels:
	CAS:	99-71-8
	InChi Code:	InChI=1S/C10H14O/c1-3-8(2)9-4-6-10(11)7-5-9/h4-8,11H,3H2,1-2H3/t8-/m0/s1

Properties

M4.logRBA: Estrogen receptor relative binding affinity as log(RBA)

Value	Source or prediction
-3.37	experimental value
-2.5471	Tab2.Model_4: EDC estrogen receptor binding (Training set)

M5.logHLn: Biotransformation half-lives in fish

Value	Source or prediction
-0.844174539	experimental value
-0.7955	Tab2.Model_5: Metab. biotransf. fish (Training set)