Try beta.chemspider
- 9 of 9 defined stereocentres
(6alpha,11beta,16beta)-6,9-Difluoro-21-hydroxy-16-methyl-3,20-dioxopregna-1,4-diene-11,17-diyl diacetate
C[C@H]1C[C@H]2[C@@H]3C[C@@H](C4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)CO)OC(=O)C)C)OC(=O)C)F)C)F
InChI=1S/C26H32F2O7/c1-13-8-17-18-10-20(27)19-9-16(32)6-7-23(19,4)25(18,28)22(34-14(2)30)11-24(17,5)26(13,21(33)12-29)35-15(3)31/h6-7,9,13,17-18,20,22,29H,8,10-12H2,1-5H3/t13-,17-,18-,20-,22-,23-,24-,25-,26-/m0/s1
ZKQQXGDOFZSLEZ-OJAUEJGHSA-N
CSID:19970135, http://www.chemspider.com/Chemical-Structure.19970135.html (accessed 14:22, Apr 23, 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) = 2.93 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 514.70 (Adapted Stein & Brown method) Melting Pt (deg C): 219.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.55E-013 (Modified Grain method) Subcooled liquid VP: 6.63E-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): 7.926 log Kow used: 2.93 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.096692 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.00E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.556E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.93 (KowWin est) Log Kaw used: -10.388 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.318 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2971 Biowin2 (Non-Linear Model) : 0.0734 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6533 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0634 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8216 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5634 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): 8.84E-009 Pa (6.63E-011 mm Hg) Log Koa (Koawin est ): 13.318 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 339 Octanol/air (Koa) model: 5.11 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 55.3756 E-12 cm3/molecule-sec Half-Life = 0.193 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.318 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): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 394.7 Log Koc: 2.596 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.256E-001 L/mol-sec Kb Half-Life at pH 8: 63.862 days Kb Half-Life at pH 7: 1.748 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.555 (BCF = 35.89) log Kow used: 2.93 (estimated) Volatilization from Water: Henry LC: 1E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.302E+009 hours (5.425E+007 days) Half-Life from Model Lake : 1.42E+010 hours (5.918E+008 days) Removal In Wastewater Treatment: Total removal: 5.14 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.02 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 0.0203 3.8 1000 Water 8.65 4.32e+003 1000 Soil 91.1 8.64e+003 1000 Sediment 0.204 3.89e+004 0 Persistence Time: 4.7e+003 hr
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