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17-Hydroxyandrost-4-en-3-one
CC12CCC3C(C1CCC2O)CCC4=CC(=O)CCC34C
InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3
MUMGGOZAMZWBJJ-UHFFFAOYSA-N
Date of deprecation: 12:09, Sep 10, 2015 Reason for deprecation: Deprecate record: 6 undefined stereocentres
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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) = 3.27 Log Kow (Exper. database match) = 3.32 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 390.02 (Adapted Stein & Brown method) Melting Pt (deg C): 144.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.71E-008 (Modified Grain method) MP (exp database): 155 deg C Subcooled liquid VP: 3.63E-007 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): 67.76 log Kow used: 3.32 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 23.4 mg/L (25 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 50.197 mg/L Wat Sol (Exper. database match) = 23.40 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.53E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.577E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.32 (exp database) Log Kaw used: -6.841 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.161 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4079 Biowin2 (Non-Linear Model) : 0.0205 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2750 (weeks-months) Biowin4 (Primary Survey Model) : 3.2319 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4828 Biowin6 (MITI Non-Linear Model): 0.1514 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1265 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): 4.84E-005 Pa (3.63E-007 mm Hg) Log Koa (Koawin est ): 10.161 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.062 Octanol/air (Koa) model: 0.00356 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.691 Mackay model : 0.832 Octanol/air (Koa) model: 0.221 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 107.3283 E-12 cm3/molecule-sec Half-Life = 0.100 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.196 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs Fraction sorbed to airborne particulates (phi): 0.762 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1401 Log Koc: 3.147 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 = 1.856 (BCF = 71.85) log Kow used: 3.32 (expkow database) Volatilization from Water: Henry LC: 3.53E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.817E+005 hours (1.174E+004 days) Half-Life from Model Lake : 3.073E+006 hours (1.28E+005 days) Removal In Wastewater Treatment: Total removal: 9.54 percent Total biodegradation: 0.16 percent Total sludge adsorption: 9.39 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 0.0498 2.18 1000 Water 15.3 900 1000 Soil 83.9 1.8e+003 1000 Sediment 0.726 8.1e+003 0 Persistence Time: 1.32e+003 hr
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