Try beta.chemspider
11,17-Dihydroxy-3,20-dioxopregn-4-en-21-yl 3,3-dimethylbutanoate
CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4(C(=O)COC(=O)CC(C)(C)C)O)C)O
InChI=1S/C27H40O6/c1-24(2,3)14-22(31)33-15-21(30)27(32)11-9-19-18-7-6-16-12-17(28)8-10-25(16,4)23(18)20(29)13-26(19,27)5/h12,18-20,23,29,32H,6-11,13-15H2,1-5H3
FNFPHNZQOKBKHN-UHFFFAOYSA-N
CSID:10073, http://www.chemspider.com/Chemical-Structure.10073.html (accessed 21:57, Jun 15, 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) = 4.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 544.89 (Adapted Stein & Brown method) Melting Pt (deg C): 233.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.38E-014 (Modified Grain method) MP (exp database): 168 deg C Subcooled liquid VP: 2.2E-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): 0.3242 log Kow used: 4.21 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 1.42 mg/L (25 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.49362 mg/L Wat Sol (Exper. database match) = 1.42 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.94E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.380E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.21 (KowWin est) Log Kaw used: -9.101 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.311 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1391 Biowin2 (Non-Linear Model) : 0.0022 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5880 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8834 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6476 Biowin6 (MITI Non-Linear Model): 0.1261 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0817 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): 2.93E-010 Pa (2.2E-012 mm Hg) Log Koa (Koawin est ): 13.311 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.02E+004 Octanol/air (Koa) model: 5.02 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 = 113.6953 E-12 cm3/molecule-sec Half-Life = 0.094 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.129 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 : 73.84 Log Koc: 1.868 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.323E-002 L/mol-sec Kb Half-Life at pH 8: 126.877 days Kb Half-Life at pH 7: 3.474 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.542 (BCF = 348) log Kow used: 4.21 (estimated) Volatilization from Water: Henry LC: 1.94E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.477E+007 hours (2.699E+006 days) Half-Life from Model Lake : 7.066E+008 hours (2.944E+007 days) Removal In Wastewater Treatment: Total removal: 40.46 percent Total biodegradation: 0.40 percent Total sludge adsorption: 40.06 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 0.0181 2.06 1000 Water 5.92 4.32e+003 1000 Soil 89.7 8.64e+003 1000 Sediment 4.39 3.89e+004 0 Persistence Time: 4.88e+003 hr
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