17-Hydroxy-2-(2,2,2-trifluoro-1-hydroxyethyl)androstan-3-one
CC12CCC3C(C1CCC2O)CCC4C3(CC(C(=O)C4)C(C(F)(F)F)O)C
InChI=1S/C21H31F3O3/c1-19-8-7-15-12(14(19)5-6-17(19)26)4-3-11-9-16(25)13(10-20(11,15)2)18(27)21(22,23)24/h11-15,17-18,26-27H,3-10H2,1-2H3
HTYHKJJOVXZDHV-UHFFFAOYSA-N
CSID:4290525, http://www.chemspider.com/Chemical-Structure.4290525.html (accessed 12:55, Apr 19, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 430.49 (Adapted Stein & Brown method) Melting Pt (deg C): 173.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.61E-010 (Modified Grain method) Subcooled liquid VP: 9.04E-009 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 5.951 log Kow used: 3.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 98.982 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.23E-009 atm-m3/mole Group Method: 1.41E-014 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.242E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.26 (KowWin est) Log Kaw used: -6.879 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.139 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0014 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7010 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9427 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3664 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0071 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 1.21E-006 Pa (9.04E-009 mm Hg) Log Koa (Koawin est ): 10.139 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.49 Octanol/air (Koa) model: 0.00338 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.989 Mackay model : 0.995 Octanol/air (Koa) model: 0.213 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 45.0506 E-12 cm3/molecule-sec Half-Life = 0.237 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.849 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 941.7 Log Koc: 2.974 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.809 (BCF = 64.41) log Kow used: 3.26 (estimated) Volatilization from Water: Henry LC: 3.23E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.573E+005 hours (1.489E+004 days) Half-Life from Model Lake : 3.898E+006 hours (1.624E+005 days) Removal In Wastewater Treatment: Total removal: 8.62 percent Total biodegradation: 0.15 percent Total sludge adsorption: 8.47 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0434 5.7 1000 Water 7.48 4.32e+003 1000 Soil 92.1 8.64e+003 1000 Sediment 0.419 3.89e+004 0 Persistence Time: 4.59e+003 hr
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