Try beta.chemspider
- 6 of 6 defined stereocentres
9-Fluoro-17,21-dihydroxypregn-4-ene-3,11,20-trione
C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@]2(C(=O)C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)F
InChI=1S/C21H27FO5/c1-18-7-5-13(24)9-12(18)3-4-15-14-6-8-20(27,17(26)11-23)19(14,2)10-16(25)21(15,18)22/h9,14-15,23,27H,3-8,10-11H2,1-2H3/t14-,15-,18-,19-,20-,21-/m0/s1
BHDHELFREODRJK-XRYUJSLGSA-N
CSID:17275912, http://www.chemspider.com/Chemical-Structure.17275912.html (accessed 14:42, Jun 16, 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) = 1.71 Log Kow (Exper. database match) = 1.37 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 495.55 (Adapted Stein & Brown method) Melting Pt (deg C): 210.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.9E-013 (Modified Grain method) Subcooled liquid VP: 8.32E-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): 281.2 log Kow used: 1.37 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 210.05 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 : 1.20E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.576E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.37 (exp database) Log Kaw used: -7.309 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.679 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0109 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6069 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7508 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6079 Biowin6 (MITI Non-Linear Model): 0.0045 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.5116 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): 1.11E-008 Pa (8.32E-011 mm Hg) Log Koa (Koawin est ): 8.679 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 270 Octanol/air (Koa) model: 0.000117 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.00929 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 99.7341 E-12 cm3/molecule-sec Half-Life = 0.107 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.287 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 : 57.34 Log Koc: 1.758 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 = 0.355 (BCF = 2.264) log Kow used: 1.37 (expkow database) Volatilization from Water: Henry LC: 1.2E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.491E+005 hours (3.955E+004 days) Half-Life from Model Lake : 1.035E+007 hours (4.314E+005 days) Removal In Wastewater Treatment: Total removal: 1.94 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.85 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 0.082 2.33 1000 Water 45.9 4.32e+003 1000 Soil 53.9 8.64e+003 1000 Sediment 0.112 3.89e+004 0 Persistence Time: 1.21e+003 hr
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