Try beta.chemspider
9,21-Difluoro-11,17-dihydroxy-6-methylpregna-1,4-diene-3,20-dione
CC1CC2C3CCC(C3(CC(C2(C4(C1=CC(=O)C=C4)C)F)O)C)(C(=O)CF)O
InChI=1S/C22H28F2O4/c1-12-8-16-14-5-7-21(28,18(27)11-23)20(14,3)10-17(26)22(16,24)19(2)6-4-13(25)9-15(12)19/h4,6,9,12,14,16-17,26,28H,5,7-8,10-11H2,1-3H3
HVWBUMMATJTVNI-UHFFFAOYSA-N
CSID:3050152, http://www.chemspider.com/Chemical-Structure.3050152.html (accessed 15:58, May 5, 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) = 2.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 466.60 (Adapted Stein & Brown method) Melting Pt (deg C): 197.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.05E-011 (Modified Grain method) Subcooled liquid VP: 6.79E-010 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): 65.37 log Kow used: 2.00 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 29.157 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 : 9.12E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.337E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.00 (KowWin est) Log Kaw used: -7.428 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.428 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0036 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5940 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7499 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4384 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9074 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): 9.05E-008 Pa (6.79E-010 mm Hg) Log Koa (Koawin est ): 9.428 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 33.1 Octanol/air (Koa) model: 0.000658 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 0.05 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 65.1240 E-12 cm3/molecule-sec Half-Life = 0.164 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.971 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): 0.999 (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 = 0.837 (BCF = 6.874) log Kow used: 2.00 (estimated) Volatilization from Water: Henry LC: 9.12E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.275E+006 hours (5.313E+004 days) Half-Life from Model Lake : 1.391E+007 hours (5.796E+005 days) Removal In Wastewater Treatment: Total removal: 2.25 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.15 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 0.0715 3.32 1000 Water 27.7 4.32e+003 1000 Soil 72.1 8.64e+003 1000 Sediment 0.112 3.89e+004 0 Persistence Time: 1.87e+003 hr
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