- 2 of 2 defined stereocentres
3-Hydroxyestra-1,3,5(10),6,8-pentaen-17-one
C[C@]12CCc3c4ccc(cc4ccc3[C@@H]1CCC2=O)O
InChI=1S/C18H18O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h2-5,10,16,19H,6-9H2,1H3/t16-,18-/m0/s1
PDRGHUMCVRDZLQ-WMZOPIPTSA-N
CSID:392668, http://www.chemspider.com/Chemical-Structure.392668.html (accessed 01:42, Apr 20, 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) = 3.93 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 416.67 (Adapted Stein & Brown method) Melting Pt (deg C): 171.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.79E-009 (Modified Grain method) MP (exp database): 258.5 deg C Subcooled liquid VP: 6.35E-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): 32.16 log Kow used: 3.93 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 1.52 mg/L (25 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 18.178 mg/L Wat Sol (Exper. database match) = 1.52 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.71E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.951E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.93 (KowWin est) Log Kaw used: -8.955 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.885 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6688 Biowin2 (Non-Linear Model) : 0.2918 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2827 (weeks-months) Biowin4 (Primary Survey Model) : 3.1904 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2046 Biowin6 (MITI Non-Linear Model): 0.1219 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9292 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): 8.47E-005 Pa (6.35E-007 mm Hg) Log Koa (Koawin est ): 12.885 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0354 Octanol/air (Koa) model: 1.88 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.561 Mackay model : 0.739 Octanol/air (Koa) model: 0.993 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 215.6745 E-12 cm3/molecule-sec Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.595 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.65 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.996E+004 Log Koc: 4.477 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 = 2.325 (BCF = 211.4) log Kow used: 3.93 (estimated) Volatilization from Water: Henry LC: 2.71E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.526E+007 hours (1.469E+006 days) Half-Life from Model Lake : 3.846E+008 hours (1.603E+007 days) Removal In Wastewater Treatment: Total removal: 26.97 percent Total biodegradation: 0.30 percent Total sludge adsorption: 26.68 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 0.00343 1.19 1000 Water 11.4 900 1000 Soil 86.3 1.8e+003 1000 Sediment 2.29 8.1e+003 0 Persistence Time: 1.79e+003 hr
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