Try beta.chemspider
6-Fluoro-11,17-dihydroxy-3,20-dioxopregn-4-en-21-yl acetate
CC(=O)OCC(=O)C1(CCC2C1(CC(C3C2CC(C4=CC(=O)CCC34C)F)O)C)O
InChI=1S/C23H31FO6/c1-12(25)30-11-19(28)23(29)7-5-15-14-9-17(24)16-8-13(26)4-6-21(16,2)20(14)18(27)10-22(15,23)3/h8,14-15,17-18,20,27,29H,4-7,9-11H2,1-3H3
IXQXTLBVUAXXNT-UHFFFAOYSA-N
CSID:3569670, http://www.chemspider.com/Chemical-Structure.3569670.html (accessed 18:40, Apr 29, 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) = 2.22 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 507.84 (Adapted Stein & Brown method) Melting Pt (deg C): 216.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.1E-013 (Modified Grain method) Subcooled liquid VP: 3.39E-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): 27.98 log Kow used: 2.22 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 11.405 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 : 1.24E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.159E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.22 (KowWin est) Log Kaw used: -9.295 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.515 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3412 Biowin2 (Non-Linear Model) : 0.0205 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8844 (months ) Biowin4 (Primary Survey Model) : 3.0918 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6532 Biowin6 (MITI Non-Linear Model): 0.0023 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4549 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): 4.52E-009 Pa (3.39E-011 mm Hg) Log Koa (Koawin est ): 11.515 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 664 Octanol/air (Koa) model: 0.0804 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.865 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 110.7831 E-12 cm3/molecule-sec Half-Life = 0.097 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.159 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 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 : 15.52 Log Koc: 1.191 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 = 1.012 (BCF = 10.29) log Kow used: 2.22 (estimated) Volatilization from Water: Henry LC: 1.24E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.705E+007 hours (4.044E+006 days) Half-Life from Model Lake : 1.059E+009 hours (4.411E+007 days) Removal In Wastewater Treatment: Total removal: 2.51 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.41 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 0.0691 2.11 1000 Water 24.2 1.44e+003 1000 Soil 75.6 2.88e+003 1000 Sediment 0.129 1.3e+004 0 Persistence Time: 1.29e+003 hr
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