Try beta.chemspider
- 8 of 8 defined stereocentres
Methyl (11beta,16alpha)-9-fluoro-11,21-dihydroxy-3,20-dioxopregna-1,4-diene-16-carboxylate
C[C@]12C[C@@H]([C@]3([C@H]([C@@H]1C[C@H]([C@@H]2C(=O)CO)C(=O)OC)CCC4=CC(=O)C=C[C@@]43C)F)O
InChI=1S/C23H29FO6/c1-21-10-18(28)23(24)15(5-4-12-8-13(26)6-7-22(12,23)2)16(21)9-14(20(29)30-3)19(21)17(27)11-25/h6-8,14-16,18-19,25,28H,4-5,9-11H2,1-3H3/t14-,15+,16+,18+,19-,21+,22+,23+/m1/s1
KXYYKWWWSUCLLN-DWOUKENQSA-N
CSID:139691, http://www.chemspider.com/Chemical-Structure.139691.html (accessed 16:44, Apr 26, 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) = 1.14 Log Kow (Exper. database match) = 1.78 Exper. Ref: BioByte (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 518.54 (Adapted Stein & Brown method) Melting Pt (deg C): 221.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.23E-013 (Modified Grain method) Subcooled liquid VP: 1.54E-011 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): 68.95 log Kow used: 1.78 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 188.39 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.22E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.870E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.78 (exp database) Log Kaw used: -10.474 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.254 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5009 Biowin2 (Non-Linear Model) : 0.0617 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0488 (months ) Biowin4 (Primary Survey Model) : 3.2242 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7933 Biowin6 (MITI Non-Linear Model): 0.0044 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2291 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): 2.05E-009 Pa (1.54E-011 mm Hg) Log Koa (Koawin est ): 12.254 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.46E+003 Octanol/air (Koa) model: 0.441 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.972 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 66.7105 E-12 cm3/molecule-sec Half-Life = 0.160 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.924 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 : 17.61 Log Koc: 1.246 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.368E-002 L/mol-sec Kb Half-Life at pH 8: 149.445 days Kb Half-Life at pH 7: 4.092 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.671 (BCF = 4.684) log Kow used: 1.78 (expkow database) Volatilization from Water: Henry LC: 8.22E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.461E+009 hours (6.086E+007 days) Half-Life from Model Lake : 1.593E+010 hours (6.639E+008 days) Removal In Wastewater Treatment: Total removal: 2.09 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.99 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 0.1 3.25 1000 Water 32.7 1.44e+003 1000 Soil 67.1 2.88e+003 1000 Sediment 0.103 1.3e+004 0 Persistence Time: 1.15e+003 hr
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