Try beta.chemspider
5-Hydroxy-19-methoxy-20-oxo-8,19-epoxypregnane-3,21-diyl diacetate
CC(=O)OCC(=O)C1CCC2C1(CCC3C24CCC5(C3(CCC(C5)OC(=O)C)C(O4)OC)O)C
InChI=1S/C26H38O8/c1-15(27)32-14-19(29)18-5-6-20-23(18,3)9-8-21-25-10-7-17(33-16(2)28)13-24(25,30)11-12-26(20,21)34-22(25)31-4/h17-18,20-22,30H,5-14H2,1-4H3
KEOOAUOUZQFIKC-UHFFFAOYSA-N
CSID:3592988, http://www.chemspider.com/Chemical-Structure.3592988.html (accessed 20:09, Jul 1, 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) = 2.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 499.54 (Adapted Stein & Brown method) Melting Pt (deg C): 212.38 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.96E-012 (Modified Grain method) Subcooled liquid VP: 1.93E-010 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): 25.16 log Kow used: 2.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 61.74 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.29E-017 atm-m3/mole Group Method: 6.29E-021 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.906E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.46 (KowWin est) Log Kaw used: -15.278 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.738 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.5555 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5337 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9597 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6578 Biowin6 (MITI Non-Linear Model): 0.1002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2387 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): 2.57E-008 Pa (1.93E-010 mm Hg) Log Koa (Koawin est ): 17.738 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 117 Octanol/air (Koa) model: 1.34E+005 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 = 49.3611 E-12 cm3/molecule-sec Half-Life = 0.217 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.600 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 16.93 Log Koc: 1.229 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.028E+000 L/mol-sec Kb Half-Life at pH 8: 3.956 days Kb Half-Life at pH 7: 39.562 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.195 (BCF = 15.65) log Kow used: 2.46 (estimated) Volatilization from Water: Henry LC: 1.29E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.929E+013 hours (4.137E+012 days) Half-Life from Model Lake : 1.083E+015 hours (4.513E+013 days) Removal In Wastewater Treatment: Total removal: 2.99 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.89 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 2.49e-007 5.2 1000 Water 12.9 4.32e+003 1000 Soil 87 8.64e+003 1000 Sediment 0.108 3.89e+004 0 Persistence Time: 4.55e+003 hr
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