Try beta.chemspider
- 9 of 9 defined stereocentres
(6alpha,16alpha)-6-Fluoro-11,17,21-trihydroxy-16-methylpregn-4-ene-3,20-dione
C[C@@H]1C[C@H]2[C@@H]3C[C@@H](C4=CC(=O)CC[C@@]4([C@H]3[C@H](C[C@@]2([C@]1(C(=O)CO)O)C)O)C)F
InChI=1S/C22H31FO5/c1-11-6-14-13-8-16(23)15-7-12(25)4-5-20(15,2)19(13)17(26)9-21(14,3)22(11,28)18(27)10-24/h7,11,13-14,16-17,19,24,26,28H,4-6,8-10H2,1-3H3/t11-,13+,14+,16+,17+,19-,20+,21+,22+/m1/s1
JXOONFORBFAKIN-AFYJWTTESA-N
CSID:19953270, http://www.chemspider.com/Chemical-Structure.19953270.html (accessed 13:53, May 21, 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) = 1.90 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 510.16 (Adapted Stein & Brown method) Melting Pt (deg C): 217.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.94E-014 (Modified Grain method) Subcooled liquid VP: 8.94E-012 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): 79.02 log Kow used: 1.90 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 48.82 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]: 5.216E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.90 (KowWin est) Log Kaw used: -5.204 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.104 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3391 Biowin2 (Non-Linear Model) : 0.0016 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9660 (months ) Biowin4 (Primary Survey Model) : 3.0327 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5467 Biowin6 (MITI Non-Linear Model): 0.0009 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3345 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): 1.19E-009 Pa (8.94E-012 mm Hg) Log Koa (Koawin est ): 7.104 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.52E+003 Octanol/air (Koa) model: 3.12E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.000249 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 96.6973 E-12 cm3/molecule-sec Half-Life = 0.111 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.327 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 : 100.6 Log Koc: 2.003 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 = 0.763 (BCF = 5.792) log Kow used: 1.90 (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: 2.17 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.07 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 0.103 2.39 1000 Water 32.1 1.44e+003 1000 Soil 67.7 2.88e+003 1000 Sediment 0.113 1.3e+004 0 Persistence Time: 1.06e+003 hr
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