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11,17-Dihydroxy-3,20-dioxopregn-4-en-21-yl cyclopentanecarboxylate
C[C@@]12CCC(=O)C=C1CC[C@H]3[C@@H]2[C@H](C[C@@]4([C@@H]3CC[C@]4(C(=O)COC(=O)C5CCCC5)O)C)O
InChI=1S/C27H38O6/c1-25-11-9-18(28)13-17(25)7-8-19-20-10-12-27(32,26(20,2)14-21(29)23(19)25)22(30)15-33-24(31)16-5-3-4-6-16/h13,16,19-21,23,29,32H,3-12,14-15H2,1-2H3
RXDVZAPLJRNAQU-UHFFFAOYSA-N
CSID:2496804, http://www.chemspider.com/Chemical-Structure.2496804.html (accessed 10:31, Apr 26, 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) = 4.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 560.59 (Adapted Stein & Brown method) Melting Pt (deg C): 240.90 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.17E-015 (Modified Grain method) Subcooled liquid VP: 6.86E-013 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): 0.3868 log Kow used: 4.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.82757 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 : 8.55E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.945E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.14 (KowWin est) Log Kaw used: -9.456 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.596 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3240 Biowin2 (Non-Linear Model) : 0.0123 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8046 (months ) Biowin4 (Primary Survey Model) : 3.0397 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6267 Biowin6 (MITI Non-Linear Model): 0.1248 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9753 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): 9.15E-011 Pa (6.86E-013 mm Hg) Log Koa (Koawin est ): 13.596 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.28E+004 Octanol/air (Koa) model: 9.68 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 117.0370 E-12 cm3/molecule-sec Half-Life = 0.091 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.097 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 : 118.7 Log Koc: 2.075 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 8.381E-001 L/mol-sec Kb Half-Life at pH 8: 9.572 days Kb Half-Life at pH 7: 95.715 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.484 (BCF = 304.8) log Kow used: 4.14 (estimated) Volatilization from Water: Henry LC: 8.55E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.466E+008 hours (6.11E+006 days) Half-Life from Model Lake : 1.6E+009 hours (6.666E+007 days) Removal In Wastewater Treatment: Total removal: 36.84 percent Total biodegradation: 0.37 percent Total sludge adsorption: 36.46 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 0.0484 2.01 1000 Water 12.5 1.44e+003 1000 Soil 82.2 2.88e+003 1000 Sediment 5.27 1.3e+004 0 Persistence Time: 1.79e+003 hr
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