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9-Fluoro-11,17,21-trihydroxy-16-methylpregna-1,4-diene-3,20-dione
CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CO)O)C)O)F)C
InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3
UREBDLICKHMUKA-UHFFFAOYSA-N
Date of deprecation: 11:47, Aug 4, 2015 Reason for deprecation: Deprecate record: 8 undefined stereocentres
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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) = 1.72 Log Kow (Exper. database match) = 1.83 Exper. Ref: Hansch,C et al. (1995) Log Kow (Exper. database match) = 1.94 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 508.92 (Adapted Stein & Brown method) Melting Pt (deg C): 216.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.81E-014 (Modified Grain method) MP (exp database): 232 deg C Subcooled liquid VP: 9.82E-012 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): 75.14 log Kow used: 1.94 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 89 mg/L (25 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol (Exper. database match) = 66.5 mg/L (25 deg C) Exper. Ref: EPA Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 58.572 mg/L Wat Sol (Exper. database match) = 89.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Wat Sol (Exper. database match) = 66.50 Exper. Ref: EPA ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.15E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.993E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.94 (exp database) Log Kaw used: -5.534 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.474 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1561 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7584 (months ) Biowin4 (Primary Survey Model) : 2.8822 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5880 Biowin6 (MITI Non-Linear Model): 0.0015 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7746 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): 1.31E-009 Pa (9.82E-012 mm Hg) Log Koa (Koawin est ): 7.474 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.29E+003 Octanol/air (Koa) model: 7.31E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.000585 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 69.5010 E-12 cm3/molecule-sec Half-Life = 0.154 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.847 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): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 95.97 Log Koc: 1.982 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 = 0.794 (BCF = 6.22) log Kow used: 1.94 (expkow database) Volatilization from Water: Henry LC: 7.15E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.622E+004 hours (676 days) Half-Life from Model Lake : 1.772E+005 hours (7382 days) Removal In Wastewater Treatment: Total removal: 2.20 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.10 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 0.122 3.14 1000 Water 30.6 1.44e+003 1000 Soil 69.1 2.88e+003 1000 Sediment 0.113 1.3e+004 0 Persistence Time: 1.11e+003 hr
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