6,9-Difluoro-11-hydroxy-16-methyl-3,20-dioxopregna-1,4-diene-17,21-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)COC(=O)C)OC(=O)C)C)O)F)C)F
InChI=1S/C26H32F2O7/c1-13-8-17-18-10-20(27)19-9-16(31)6-7-23(19,4)25(18,28)21(32)11-24(17,5)26(13,35-15(3)30)22(33)12-34-14(2)29/h6-7,9,13,17-18,20-21,32H,8,10-12H2,1-5H3
BOBLHFUVNSFZPJ-UHFFFAOYSA-N
CSID:21235294, http://www.chemspider.com/Chemical-Structure.21235294.html (accessed 20:53, Apr 19, 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) = 2.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 510.95 (Adapted Stein & Brown method) Melting Pt (deg C): 217.71 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.59E-013 (Modified Grain method) Subcooled liquid VP: 8.64E-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): 16.86 log Kow used: 2.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 36.975 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 : 1.66E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.929E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.54 (KowWin est) Log Kaw used: -13.168 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.708 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): 1.15E-008 Pa (8.64E-011 mm Hg) Log Koa (Koawin est ): 15.708 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 260 Octanol/air (Koa) model: 1.25E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 58.5785 E-12 cm3/molecule-sec Half-Life = 0.183 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.191 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 : 376.8 Log Koc: 2.576 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.093E+000 L/mol-sec Kb Half-Life at pH 8: 3.833 days Kb Half-Life at pH 7: 38.327 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.259 (BCF = 18.17) log Kow used: 2.54 (estimated) Volatilization from Water: Henry LC: 1.66E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.843E+011 hours (3.268E+010 days) Half-Life from Model Lake : 8.556E+012 hours (3.565E+011 days) Removal In Wastewater Treatment: Total removal: 3.21 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.11 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 6.85e-005 3.62 1000 Water 11.6 4.32e+003 1000 Soil 88.3 8.64e+003 1000 Sediment 0.114 3.89e+004 0 Persistence Time: 4.86e+003 hr
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