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2-Methoxyestra-1(10),2,4-triene-3,17-diol
CC12CCC3c4cc(c(cc4CCC3C1CCC2O)O)OC
InChI=1S/C19H26O3/c1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-16(20)17(22-2)10-14(11)12/h9-10,12-13,15,18,20-21H,3-8H2,1-2H3
CQOQDQWUFQDJMK-UHFFFAOYSA-N
Date of deprecation: 10:36, Jan 23, 2015 Reason for deprecation: Deprecate record: 5 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) = 3.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 419.13 (Adapted Stein & Brown method) Melting Pt (deg C): 172.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.5E-009 (Modified Grain method) Subcooled liquid VP: 5.06E-008 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): 23.3 log Kow used: 3.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 26.16 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.15E-012 atm-m3/mole Group Method: 1.14E-012 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.562E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.77 (KowWin est) Log Kaw used: -10.056 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.826 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9354 Biowin2 (Non-Linear Model) : 0.9183 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3273 (weeks-months) Biowin4 (Primary Survey Model) : 3.3672 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3884 Biowin6 (MITI Non-Linear Model): 0.1444 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1415 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): 6.75E-006 Pa (5.06E-008 mm Hg) Log Koa (Koawin est ): 13.826 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.445 Octanol/air (Koa) model: 16.4 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.941 Mackay model : 0.973 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 110.1061 E-12 cm3/molecule-sec Half-Life = 0.097 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.166 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.957 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.165E+004 Log Koc: 4.066 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 = 2.201 (BCF = 158.9) log Kow used: 3.77 (estimated) Volatilization from Water: Henry LC: 1.14E-012 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 8.931E+008 hours (3.721E+007 days) Half-Life from Model Lake : 9.743E+009 hours (4.06E+008 days) Removal In Wastewater Treatment: Total removal: 20.77 percent Total biodegradation: 0.25 percent Total sludge adsorption: 20.52 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 0.000181 2.33 1000 Water 11.2 900 1000 Soil 87.2 1.8e+003 1000 Sediment 1.54 8.1e+003 0 Persistence Time: 1.86e+003 hr
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