- 5 of 6 defined stereocentres
(9xi)-9-Fluoro-21-hydroxypregn-4-ene-3,20-dione
C[C@]12CCC3([C@H]([C@@H]1CC[C@@H]2C(=O)CO)CCC4=CC(=O)CC[C@@]43C)F
InChI=1S/C21H29FO3/c1-19-9-10-21(22)16(15(19)5-6-17(19)18(25)12-23)4-3-13-11-14(24)7-8-20(13,21)2/h11,15-17,23H,3-10,12H2,1-2H3/t15-,16-,17+,19-,20-,21?/m0/s1
UXLJMXVZZYLZMP-NUFJNPGOSA-N
CSID:2339504, http://www.chemspider.com/Chemical-Structure.2339504.html (accessed 11:23, Apr 20, 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) = 3.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 434.65 (Adapted Stein & Brown method) Melting Pt (deg C): 182.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.04E-010 (Modified Grain method) Subcooled liquid VP: 1.75E-008 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): 53.71 log Kow used: 3.02 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.3191 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 : 2.01E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.449E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.02 (KowWin est) Log Kaw used: -6.085 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.105 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2023 Biowin2 (Non-Linear Model) : 0.0010 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9078 (months ) Biowin4 (Primary Survey Model) : 2.9697 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5439 Biowin6 (MITI Non-Linear Model): 0.0035 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8661 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): 2.33E-006 Pa (1.75E-008 mm Hg) Log Koa (Koawin est ): 9.105 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.29 Octanol/air (Koa) model: 0.000313 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.979 Mackay model : 0.99 Octanol/air (Koa) model: 0.0244 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 102.0282 E-12 cm3/molecule-sec Half-Life = 0.105 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.258 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): 0.985 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 727.1 Log Koc: 2.862 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 = 1.627 (BCF = 42.4) log Kow used: 3.02 (estimated) Volatilization from Water: Henry LC: 2.01E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.438E+004 hours (2266 days) Half-Life from Model Lake : 5.934E+005 hours (2.472E+004 days) Removal In Wastewater Treatment: Total removal: 5.86 percent Total biodegradation: 0.13 percent Total sludge adsorption: 5.74 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 0.0601 2.28 1000 Water 15.4 1.44e+003 1000 Soil 84.1 2.88e+003 1000 Sediment 0.404 1.3e+004 0 Persistence Time: 1.61e+003 hr
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