Try beta.chemspider
9-Fluoro-11-hydroxy-6-methyl-17,21-epoxypregna-1,4-diene-3,20-dione
CC1CC2C3CCC4(C3(CC(C2(C5(C1=CC(=O)C=C5)C)F)O)C)C(=O)CO4
InChI=1S/C22H27FO4/c1-12-8-16-14-5-7-21(18(26)11-27-21)20(14,3)10-17(25)22(16,23)19(2)6-4-13(24)9-15(12)19/h4,6,9,12,14,16-17,25H,5,7-8,10-11H2,1-3H3
UAELTFMDOIYQJQ-UHFFFAOYSA-N
CSID:4319352, http://www.chemspider.com/Chemical-Structure.4319352.html (accessed 23:11, Jun 15, 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) = 2.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 461.32 (Adapted Stein & Brown method) Melting Pt (deg C): 194.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.6E-011 (Modified Grain method) Subcooled liquid VP: 2.78E-009 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): 178.3 log Kow used: 2.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 595.14 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.73E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.271E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.23 (KowWin est) Log Kaw used: -10.630 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.860 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3414 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6295 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7690 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4523 Biowin6 (MITI Non-Linear Model): 0.0007 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3107 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): 3.71E-007 Pa (2.78E-009 mm Hg) Log Koa (Koawin est ): 12.860 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.09 Octanol/air (Koa) model: 1.78 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.998 Octanol/air (Koa) model: 0.993 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 66.1146 E-12 cm3/molecule-sec Half-Life = 0.162 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.941 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.312500 E-17 cm3/molecule-sec Half-Life = 0.873 Days (at 7E11 mol/cm3) Half-Life = 20.955 Hrs Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 110.6 Log Koc: 2.044 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 = 1.015 (BCF = 10.35) log Kow used: 2.23 (estimated) Volatilization from Water: Henry LC: 5.73E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.977E+009 hours (8.239E+007 days) Half-Life from Model Lake : 2.157E+010 hours (8.988E+008 days) Removal In Wastewater Treatment: Total removal: 2.52 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.42 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 0.000857 3.28 1000 Water 17.6 4.32e+003 1000 Soil 82.3 8.64e+003 1000 Sediment 0.0984 3.89e+004 0 Persistence Time: 3.68e+003 hr
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