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6-Fluoro-11,17-dihydroxypregn-4-ene-3,20-dione
CC(=O)C1(CCC2C1(CC(C3C2CC(C4=CC(=O)CCC34C)F)O)C)O
InChI=1S/C21H29FO4/c1-11(23)21(26)7-5-14-13-9-16(22)15-8-12(24)4-6-19(15,2)18(13)17(25)10-20(14,21)3/h8,13-14,16-18,25-26H,4-7,9-10H2,1-3H3
AIFBIDNFLLKTLI-UHFFFAOYSA-N
CSID:3474895, http://www.chemspider.com/Chemical-Structure.3474895.html (accessed 16:05, Apr 27, 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) = 1.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 458.46 (Adapted Stein & Brown method) Melting Pt (deg C): 193.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.09E-011 (Modified Grain method) Subcooled liquid VP: 1.22E-009 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): 142.1 log Kow used: 1.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 174.49 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 : 7.37E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.053E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.82 (KowWin est) Log Kaw used: -7.521 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.341 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1946 Biowin2 (Non-Linear Model) : 0.0008 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8724 (months ) Biowin4 (Primary Survey Model) : 2.9466 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4327 Biowin6 (MITI Non-Linear Model): 0.0007 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6527 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): 1.63E-007 Pa (1.22E-009 mm Hg) Log Koa (Koawin est ): 9.341 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 18.4 Octanol/air (Koa) model: 0.000538 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 0.0413 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 109.7222 E-12 cm3/molecule-sec Half-Life = 0.097 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.170 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): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 31.11 Log Koc: 1.493 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 = 0.699 (BCF = 5.003) log Kow used: 1.82 (estimated) Volatilization from Water: Henry LC: 7.37E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.517E+006 hours (6.319E+004 days) Half-Life from Model Lake : 1.654E+007 hours (6.894E+005 days) Removal In Wastewater Treatment: Total removal: 2.11 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.02 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 0.0846 2.13 1000 Water 33.1 1.44e+003 1000 Soil 66.7 2.88e+003 1000 Sediment 0.108 1.3e+004 0 Persistence Time: 1.07e+003 hr
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