Try beta.chemspider
- 3 of 8 defined stereocentres
(8xi,10xi,11beta,13xi,14xi,16alpha,17xi)-9-Fluoro-11-hydroxy-16-methyl-3,20-dioxopregna-1,4-dien-21-yl acetate
C[C@@H]1CC2C3CCC4=CC(=O)C=CC4([C@]3([C@H](CC2(C1C(=O)COC(=O)C)C)O)F)C
InChI=1S/C24H31FO5/c1-13-9-18-17-6-5-15-10-16(27)7-8-23(15,4)24(17,25)20(29)11-22(18,3)21(13)19(28)12-30-14(2)26/h7-8,10,13,17-18,20-21,29H,5-6,9,11-12H2,1-4H3/t13-,17?,18?,20+,21?,22?,23?,24+/m1/s1
HRPWQACPJGPYRH-PWKFUWLCSA-N
CSID:14594, http://www.chemspider.com/Chemical-Structure.14594.html (accessed 01:57, 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) = 2.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 486.69 (Adapted Stein & Brown method) Melting Pt (deg C): 206.38 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.7E-012 (Modified Grain method) Subcooled liquid VP: 4.75E-010 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): 86.8 log Kow used: 2.27 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 44.203 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 : 4.95E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.616E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.27 (KowWin est) Log Kaw used: -11.694 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.964 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3431 Biowin2 (Non-Linear Model) : 0.0216 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8932 (months ) Biowin4 (Primary Survey Model) : 3.0976 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6384 Biowin6 (MITI Non-Linear Model): 0.0018 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4414 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): 6.33E-008 Pa (4.75E-010 mm Hg) Log Koa (Koawin est ): 13.964 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 47.4 Octanol/air (Koa) model: 22.6 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 69.3410 E-12 cm3/molecule-sec Half-Life = 0.154 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.851 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 : 519.6 Log Koc: 2.716 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.998E+000 L/mol-sec Kb Half-Life at pH 8: 4.016 days Kb Half-Life at pH 7: 40.159 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.051 (BCF = 11.26) log Kow used: 2.27 (estimated) Volatilization from Water: Henry LC: 4.95E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.42E+010 hours (1.008E+009 days) Half-Life from Model Lake : 2.64E+011 hours (1.1E+010 days) Removal In Wastewater Treatment: Total removal: 2.59 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.49 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 0.000788 3.15 1000 Water 18 1.44e+003 1000 Soil 81.9 2.88e+003 1000 Sediment 0.103 1.3e+004 0 Persistence Time: 2.15e+003 hr
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