Try beta.chemspider
14,18-Dihydroxy-3-methoxy-3,9-epoxypregn-16-ene-11,20-diyl diacetate
CC(C1=CCC2(C1(CC(C34C2CCC5C3(CCC(C5)(O4)OC)C)OC(=O)C)CO)O)OC(=O)C
InChI=1S/C26H38O8/c1-15(32-16(2)28)19-8-9-25(30)20-7-6-18-12-24(31-5)11-10-22(18,4)26(20,34-24)21(33-17(3)29)13-23(19,25)14-27/h8,15,18,20-21,27,30H,6-7,9-14H2,1-5H3
CWIUKNMCHFBMLH-UHFFFAOYSA-N
CSID:469906, http://www.chemspider.com/Chemical-Structure.469906.html (accessed 19:32, 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) = 3.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 510.04 (Adapted Stein & Brown method) Melting Pt (deg C): 217.29 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.56E-013 (Modified Grain method) Subcooled liquid VP: 2.88E-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): 1.089 log Kow used: 3.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 26.498 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.82E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.480E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.46 (KowWin est) Log Kaw used: -14.128 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.588 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.5876 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5040 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9579 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6604 Biowin6 (MITI Non-Linear Model): 0.1312 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2061 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): 3.84E-009 Pa (2.88E-011 mm Hg) Log Koa (Koawin est ): 17.588 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 781 Octanol/air (Koa) model: 9.51E+004 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 = 160.2280 E-12 cm3/molecule-sec Half-Life = 0.067 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.801 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 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 : 10 Log Koc: 1.000 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.203E-001 L/mol-sec Kb Half-Life at pH 8: 66.663 days Kb Half-Life at pH 7: 1.825 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.964 (BCF = 92.09) log Kow used: 3.46 (estimated) Volatilization from Water: Henry LC: 1.82E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.038E+012 hours (2.932E+011 days) Half-Life from Model Lake : 7.677E+013 hours (3.199E+012 days) Removal In Wastewater Treatment: Total removal: 12.15 percent Total biodegradation: 0.18 percent Total sludge adsorption: 11.98 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 1.45e-005 1.12 1000 Water 4.91 4.32e+003 1000 Soil 94.6 8.64e+003 1000 Sediment 0.478 3.89e+004 0 Persistence Time: 7.51e+003 hr
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