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- 5 of 9 defined stereocentres
1,3,5,6-Tetrahydroxyandrostan-17-one
C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC(C4([C@@]3(C(CC(C4)O)O)C)O)O
InChI=1S/C19H30O5/c1-17-6-5-13-11(12(17)3-4-14(17)21)8-16(23)19(24)9-10(20)7-15(22)18(13,19)2/h10-13,15-16,20,22-24H,3-9H2,1-2H3/t10?,11-,12-,13-,15?,16?,17-,18-,19?/m0/s1
ONHQGXIEYFYVDF-HRNKZECZSA-N
Date of deprecation: 10:39, Sep 27, 2017 Reason for deprecation: Deprecate record: 4 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) = -1.11 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 486.97 (Adapted Stein & Brown method) Melting Pt (deg C): 206.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.19E-013 (Modified Grain method) Subcooled liquid VP: 5.18E-011 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): 6.408e+004 log Kow used: -1.11 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.12E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.302E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.11 (KowWin est) Log Kaw used: -10.894 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.784 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5176 Biowin2 (Non-Linear Model) : 0.0168 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2723 (weeks-months) Biowin4 (Primary Survey Model) : 3.2652 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7228 Biowin6 (MITI Non-Linear Model): 0.2168 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9227 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): 6.91E-009 Pa (5.18E-011 mm Hg) Log Koa (Koawin est ): 9.784 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 434 Octanol/air (Koa) model: 0.00149 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.107 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 84.5893 E-12 cm3/molecule-sec Half-Life = 0.126 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.517 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 182.7 Log Koc: 2.262 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 = 0.500 (BCF = 3.162) log Kow used: -1.11 (estimated) Volatilization from Water: Henry LC: 3.12E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.452E+009 hours (1.438E+008 days) Half-Life from Model Lake : 3.766E+010 hours (1.569E+009 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 0.067 3.03 1000 Water 48.4 900 1000 Soil 51.4 1.8e+003 1000 Sediment 0.093 8.1e+003 0 Persistence Time: 823 hr
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