Try beta.chemspider
9-Fluoro-11,17,21-trihydroxy-2-methylpregn-4-ene-3,20-dione
CC1CC2(C(=CC1=O)CCC3C2(C(CC4(C3CCC4(C(=O)CO)O)C)O)F)C
InChI=1S/C22H31FO5/c1-12-9-19(2)13(8-16(12)25)4-5-15-14-6-7-21(28,18(27)11-24)20(14,3)10-17(26)22(15,19)23/h8,12,14-15,17,24,26,28H,4-7,9-11H2,1-3H3
YUCOGNZKLOYCGL-UHFFFAOYSA-N
CSID:3900599, http://www.chemspider.com/Chemical-Structure.3900599.html (accessed 13:29, Jun 14, 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) = 1.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 507.40 (Adapted Stein & Brown method) Melting Pt (deg C): 216.05 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.01E-013 (Modified Grain method) Subcooled liquid VP: 1.1E-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): 73.63 log Kow used: 1.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 68.778 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.53E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.120E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.94 (KowWin est) Log Kaw used: -5.204 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.144 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1551 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7539 (months ) Biowin4 (Primary Survey Model) : 2.8793 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6091 Biowin6 (MITI Non-Linear Model): 0.0021 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8676 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): 1.47E-009 Pa (1.1E-011 mm Hg) Log Koa (Koawin est ): 7.144 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.05E+003 Octanol/air (Koa) model: 3.42E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.000274 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 109.5607 E-12 cm3/molecule-sec Half-Life = 0.098 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.172 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 : 94.8 Log Koc: 1.977 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.790 (BCF = 6.173) log Kow used: 1.94 (estimated) Volatilization from Water: Henry LC: 1.53E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7602 hours (316.8 days) Half-Life from Model Lake : 8.31E+004 hours (3463 days) Removal In Wastewater Treatment: Total removal: 2.20 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.10 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0918 2.14 1000 Water 31.2 1.44e+003 1000 Soil 68.6 2.88e+003 1000 Sediment 0.115 1.3e+004 0 Persistence Time: 1.07e+003 hr
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