Try beta.chemspider
9-Fluoro-11,17-dihydroxy-2-methyl-3,20-dioxopregn-4-en-21-yl acetate
CC1CC2(C(=CC1=O)CCC3C2(C(CC4(C3CCC4(C(=O)COC(=O)C)O)C)O)F)C
InChI=1S/C24H33FO6/c1-13-10-21(3)15(9-18(13)27)5-6-17-16-7-8-23(30,20(29)12-31-14(2)26)22(16,4)11-19(28)24(17,21)25/h9,13,16-17,19,28,30H,5-8,10-12H2,1-4H3
OGDQCSZNJSAJKD-UHFFFAOYSA-N
CSID:4317767, http://www.chemspider.com/Chemical-Structure.4317767.html (accessed 09:35, Apr 24, 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) = 2.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 513.32 (Adapted Stein & Brown method) Melting Pt (deg C): 218.82 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.93E-013 (Modified Grain method) Subcooled liquid VP: 2.26E-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): 9.369 log Kow used: 2.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.0256 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 : 1.65E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.183E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.68 (KowWin est) Log Kaw used: -9.171 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.851 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1506 Biowin2 (Non-Linear Model) : 0.0030 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6412 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9181 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6671 Biowin6 (MITI Non-Linear Model): 0.0027 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9081 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): 3.01E-009 Pa (2.26E-011 mm Hg) Log Koa (Koawin est ): 11.851 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 996 Octanol/air (Koa) model: 0.174 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.933 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 108.1319 E-12 cm3/molecule-sec Half-Life = 0.099 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.187 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 : 24.48 Log Koc: 1.389 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 = 1.362 (BCF = 22.99) log Kow used: 2.68 (estimated) Volatilization from Water: Henry LC: 1.65E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.414E+007 hours (3.089E+006 days) Half-Life from Model Lake : 8.088E+008 hours (3.37E+007 days) Removal In Wastewater Treatment: Total removal: 3.73 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.62 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 0.0288 2.16 1000 Water 12.8 4.32e+003 1000 Soil 87 8.64e+003 1000 Sediment 0.169 3.89e+004 0 Persistence Time: 3.18e+003 hr
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