- 8 of 8 defined stereocentres
Propyl (11beta,16alpha)-9-fluoro-11,17,21-trihydroxy-3,20-dioxopregna-1,4-diene-16-carboxylate
O=C(CO)[C@]3(O)[C@]2(C[C@H](O)[C@]4(F)[C@@]/1(\C(=C/C(=O)\C=C\1)CC[C@H]4[C@@H]2C[C@H]3C(=O)OCCC)C)C
InChI=1S/C25H33FO7/c1-4-9-33-21(31)18-11-17-16-6-5-14-10-15(28)7-8-22(14,2)24(16,26)19(29)12-23(17,3)25(18,32)20(30)13-27/h7-8,10,16-19,27,29,32H,4-6,9,11-13H2,1-3H3/t16-,17-,18-,19-,22-,23-,24-,25-/m0/s1
RCYMCRDPVTYQRT-QLBNSYSOSA-N
CSID:9794377, http://www.chemspider.com/Chemical-Structure.9794377.html (accessed 20:39, Apr 19, 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) = 1.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 569.91 (Adapted Stein & Brown method) Melting Pt (deg C): 245.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.71E-016 (Modified Grain method) Subcooled liquid VP: 9.07E-014 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): 38.43 log Kow used: 1.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 22.01 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 : 2.26E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.901E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.75 (KowWin est) Log Kaw used: -8.034 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.784 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2960 Biowin2 (Non-Linear Model) : 0.0062 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7393 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0072 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8162 Biowin6 (MITI Non-Linear Model): 0.0050 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5508 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): 1.21E-011 Pa (9.07E-014 mm Hg) Log Koa (Koawin est ): 9.784 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.48E+005 Octanol/air (Koa) model: 0.00149 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.107 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 68.3783 E-12 cm3/molecule-sec Half-Life = 0.156 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.877 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 : 94.45 Log Koc: 1.975 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.302E-002 L/mol-sec Kb Half-Life at pH 8: 186.458 days Kb Half-Life at pH 7: 5.105 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.649 (BCF = 4.46) log Kow used: 1.75 (estimated) Volatilization from Water: Henry LC: 2.26E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.584E+006 hours (2.327E+005 days) Half-Life from Model Lake : 6.091E+007 hours (2.538E+006 days) Removal In Wastewater Treatment: Total removal: 2.07 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.98 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 0.0847 3.18 1000 Water 35.3 4.32e+003 1000 Soil 64.5 8.64e+003 1000 Sediment 0.11 3.89e+004 0 Persistence Time: 1.53e+003 hr
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