Try beta.chemspider
- 7 of 8 defined stereocentres
(11beta,17beta)-11-Fluoro-17-hydroxyestran-3-one
C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4[C@@H]3CCC(=O)C4)F
InChI=1S/C18H27FO2/c1-18-9-15(19)17-12-5-3-11(20)8-10(12)2-4-13(17)14(18)6-7-16(18)21/h10,12-17,21H,2-9H2,1H3/t10?,12-,13-,14-,15-,16-,17+,18-/m0/s1
YEDABXPMRZKPMA-MAGKPVJASA-N
CSID:115600, http://www.chemspider.com/Chemical-Structure.115600.html (accessed 04:46, Jun 1, 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) = 2.48 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 378.42 (Adapted Stein & Brown method) Melting Pt (deg C): 133.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.51E-008 (Modified Grain method) Subcooled liquid VP: 7.9E-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): 326.6 log Kow used: 2.48 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 346.87 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.55E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.722E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.48 (KowWin est) Log Kaw used: -6.408 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.888 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5890 Biowin2 (Non-Linear Model) : 0.0971 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4739 (weeks-months) Biowin4 (Primary Survey Model) : 3.3768 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4455 Biowin6 (MITI Non-Linear Model): 0.0012 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5208 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): 0.000105 Pa (7.9E-007 mm Hg) Log Koa (Koawin est ): 8.888 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0285 Octanol/air (Koa) model: 0.00019 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.507 Mackay model : 0.695 Octanol/air (Koa) model: 0.0149 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 39.8309 E-12 cm3/molecule-sec Half-Life = 0.269 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.222 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.601 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1498 Log Koc: 3.176 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 = 1.209 (BCF = 16.19) log Kow used: 2.48 (estimated) Volatilization from Water: Henry LC: 9.55E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.052E+005 hours (4383 days) Half-Life from Model Lake : 1.148E+006 hours (4.782E+004 days) Removal In Wastewater Treatment: Total removal: 3.04 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.94 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 0.101 6.44 1000 Water 18.6 900 1000 Soil 81.2 1.8e+003 1000 Sediment 0.147 8.1e+003 0 Persistence Time: 1.32e+003 hr
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