Try beta.chemspider
- 7 of 7 defined stereocentres
(11beta,16alpha,17alpha)-4,16-Difluoro-11-methoxyestra-1,3,5(10)-triene-3,17-diol
Fc1c(O)ccc2c1CC[C@@H]4[C@@H]2[C@@H](OC)C[C@]3([C@H]4C[C@@H](F)[C@H]3O)C
InChI=1S/C19H24F2O3/c1-19-8-15(24-2)16-9-5-6-14(22)17(21)10(9)3-4-11(16)12(19)7-13(20)18(19)23/h5-6,11-13,15-16,18,22-23H,3-4,7-8H2,1-2H3/t11-,12-,13+,15-,16+,18+,19-/m0/s1
GWLRWTGQFYMBFK-AVNJNEBESA-N
CSID:9221188, http://www.chemspider.com/Chemical-Structure.9221188.html (accessed 19:37, Apr 23, 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) = 3.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 410.87 (Adapted Stein & Brown method) Melting Pt (deg C): 167.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.02E-009 (Modified Grain method) Subcooled liquid VP: 8.87E-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): 175.2 log Kow used: 3.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 135.7 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.89E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.675E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.17 (KowWin est) Log Kaw used: -10.393 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.563 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3710 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8903 (months ) Biowin4 (Primary Survey Model) : 3.2419 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1078 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2579 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): 1.18E-005 Pa (8.87E-008 mm Hg) Log Koa (Koawin est ): 13.563 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.254 Octanol/air (Koa) model: 8.97 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.902 Mackay model : 0.953 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 67.1017 E-12 cm3/molecule-sec Half-Life = 0.159 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.913 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.927 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7776 Log Koc: 3.891 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 = 1.742 (BCF = 55.21) log Kow used: 3.17 (estimated) Volatilization from Water: Henry LC: 9.89E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.089E+009 hours (4.538E+007 days) Half-Life from Model Lake : 1.188E+010 hours (4.95E+008 days) Removal In Wastewater Treatment: Total removal: 7.42 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.29 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 6.21e-005 3.83 1000 Water 10 1.44e+003 1000 Soil 89.6 2.88e+003 1000 Sediment 0.378 1.3e+004 0 Persistence Time: 2.74e+003 hr
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