- 4 of 4 defined stereocentres
(9beta,14beta)-3-Hydroxyestra-1,3,5(10)-triene-11,17-dione
C[C@]12CC(=O)[C@H]3c4ccc(cc4CC[C@H]3[C@H]1CCC2=O)O
InChI=1S/C18H20O3/c1-18-9-15(20)17-12-5-3-11(19)8-10(12)2-4-13(17)14(18)6-7-16(18)21/h3,5,8,13-14,17,19H,2,4,6-7,9H2,1H3/t13-,14+,17-,18-/m0/s1
WKUQOYYYFVBROI-DACLVMHWSA-N
CSID:664719, http://www.chemspider.com/Chemical-Structure.664719.html (accessed 16:42, Apr 19, 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) = 2.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 424.60 (Adapted Stein & Brown method) Melting Pt (deg C): 177.38 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.02E-008 (Modified Grain method) Subcooled liquid VP: 3.91E-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): 485.3 log Kow used: 2.43 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 510.97 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.45E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.864E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.43 (KowWin est) Log Kaw used: -11.227 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.657 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6671 Biowin2 (Non-Linear Model) : 0.1686 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2204 (months ) Biowin4 (Primary Survey Model) : 3.1422 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2969 Biowin6 (MITI Non-Linear Model): 0.1274 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1714 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): 5.21E-005 Pa (3.91E-007 mm Hg) Log Koa (Koawin est ): 13.657 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0575 Octanol/air (Koa) model: 11.1 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.675 Mackay model : 0.822 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 129.6004 E-12 cm3/molecule-sec Half-Life = 0.083 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.990 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.748 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2801 Log Koc: 3.447 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 = 1.170 (BCF = 14.78) log Kow used: 2.43 (estimated) Volatilization from Water: Henry LC: 1.45E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.809E+009 hours (2.837E+008 days) Half-Life from Model Lake : 7.428E+010 hours (3.095E+009 days) Removal In Wastewater Treatment: Total removal: 2.91 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.81 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 3.21e-006 1.98 1000 Water 15.6 1.44e+003 1000 Soil 84.3 2.88e+003 1000 Sediment 0.117 1.3e+004 0 Persistence Time: 2.31e+003 hr
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