Try beta.chemspider
- 6 of 6 defined stereocentres
(14beta,15beta,17beta)-14-Fluoro-3-methoxyestra-1,3,5(10)-triene-15,17-diol
F[C@]34[C@H]2[C@@H](c1ccc(OC)cc1CC2)CC[C@@]4([C@@H](O)C[C@H]3O)C
InChI=1S/C19H25FO3/c1-18-8-7-14-13-5-4-12(23-2)9-11(13)3-6-15(14)19(18,20)17(22)10-16(18)21/h4-5,9,14-17,21-22H,3,6-8,10H2,1-2H3/t14-,15-,16+,17-,18-,19-/m1/s1
KYJZVXSGARNMQJ-RPVYPSMYSA-N
CSID:8556786, http://www.chemspider.com/Chemical-Structure.8556786.html (accessed 20:40, May 21, 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) = 3.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 415.64 (Adapted Stein & Brown method) Melting Pt (deg C): 164.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.4E-010 (Modified Grain method) Subcooled liquid VP: 2.59E-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): 14.86 log Kow used: 3.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.374 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.50E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.667E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.28 (KowWin est) Log Kaw used: -7.212 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.492 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7859 Biowin2 (Non-Linear Model) : 0.6571 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1790 (months ) Biowin4 (Primary Survey Model) : 3.2775 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5053 Biowin6 (MITI Non-Linear Model): 0.0041 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3991 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): 3.45E-006 Pa (2.59E-008 mm Hg) Log Koa (Koawin est ): 10.492 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.869 Octanol/air (Koa) model: 0.00762 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.969 Mackay model : 0.986 Octanol/air (Koa) model: 0.379 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 89.6601 E-12 cm3/molecule-sec Half-Life = 0.119 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.432 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.977 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 555.7 Log Koc: 2.745 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 = 1.822 (BCF = 66.36) log Kow used: 3.28 (estimated) Volatilization from Water: Henry LC: 1.5E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.987E+005 hours (2.911E+004 days) Half-Life from Model Lake : 7.622E+006 hours (3.176E+005 days) Removal In Wastewater Treatment: Total removal: 8.91 percent Total biodegradation: 0.15 percent Total sludge adsorption: 8.76 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 0.0568 2.86 1000 Water 13.3 1.44e+003 1000 Soil 85.9 2.88e+003 1000 Sediment 0.66 1.3e+004 0 Persistence Time: 1.82e+003 hr
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