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- 2 of 6 defined stereocentres
(16alpha,17alpha)-Estra-1,3,5(10)-triene-3,16,17-triol
CC12CCC3c4ccc(cc4CCC3C1C[C@H]([C@H]2O)O)O
InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13?,14?,15?,16-,17-,18?/m1/s1
PROQIPRRNZUXQM-CKMBUZLOSA-N
Date of deprecation: 13:00, Mar 6, 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) = 2.81 Log Kow (Exper. database match) = 2.45 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 431.81 (Adapted Stein & Brown method) Melting Pt (deg C): 180.72 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.37E-012 (Modified Grain method) MP (exp database): 290 deg C Subcooled liquid VP: 8.23E-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): 440.8 log Kow used: 2.45 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 557.98 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.33E-012 atm-m3/mole Group Method: 2.68E-017 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 8.066E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.45 (exp database) Log Kaw used: -10.265 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.715 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9689 Biowin2 (Non-Linear Model) : 0.8159 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5764 (weeks-months) Biowin4 (Primary Survey Model) : 3.4398 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3966 Biowin6 (MITI Non-Linear Model): 0.1237 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0432 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): 1.1E-006 Pa (8.23E-009 mm Hg) Log Koa (Koawin est ): 12.715 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.73 Octanol/air (Koa) model: 1.27 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.99 Mackay model : 0.995 Octanol/air (Koa) model: 0.99 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 128.5393 E-12 cm3/molecule-sec Half-Life = 0.083 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.999 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 801.8 Log Koc: 2.904 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 = 1.187 (BCF = 15.36) log Kow used: 2.45 (expkow database) Volatilization from Water: Henry LC: 1.33E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.476E+008 hours (3.115E+007 days) Half-Life from Model Lake : 8.155E+009 hours (3.398E+008 days) Removal In Wastewater Treatment: Total removal: 2.96 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.86 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 0.0228 2 1000 Water 18.1 900 1000 Soil 81.7 1.8e+003 1000 Sediment 0.136 8.1e+003 0 Persistence Time: 1.39e+003 hr
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