Try beta.chemspider
11-Hydroxy-3,20-dioxopregna-1,4-dien-17-yl propionate
CCC(=O)OC1(CCC2C1(CC(C3C2CCC4=CC(=O)C=CC34C)O)C)C(=O)C
InChI=1S/C24H32O5/c1-5-20(28)29-24(14(2)25)11-9-18-17-7-6-15-12-16(26)8-10-22(15,3)21(17)19(27)13-23(18,24)4/h8,10,12,17-19,21,27H,5-7,9,11,13H2,1-4H3
DRSFVGQMPYTGJY-UHFFFAOYSA-N
CSID:2884, http://www.chemspider.com/Chemical-Structure.2884.html (accessed 07:23, Apr 25, 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) = 2.41 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 488.91 (Adapted Stein & Brown method) Melting Pt (deg C): 207.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.74E-012 (Modified Grain method) Subcooled liquid VP: 4.07E-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): 86.5 log Kow used: 2.41 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 95.952 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 : 2.49E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.888E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.41 (KowWin est) Log Kaw used: -11.992 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.402 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3516 Biowin2 (Non-Linear Model) : 0.0277 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9329 (months ) Biowin4 (Primary Survey Model) : 3.1235 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6818 Biowin6 (MITI Non-Linear Model): 0.1877 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6009 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): 5.43E-008 Pa (4.07E-010 mm Hg) Log Koa (Koawin est ): 14.402 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 55.3 Octanol/air (Koa) model: 61.9 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 70.2783 E-12 cm3/molecule-sec Half-Life = 0.152 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.826 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 : 334.4 Log Koc: 2.524 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 8.059E-002 L/mol-sec Kb Half-Life at pH 8: 99.536 days Kb Half-Life at pH 7: 2.725 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.154 (BCF = 14.24) log Kow used: 2.41 (estimated) Volatilization from Water: Henry LC: 2.49E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.706E+010 hours (1.961E+009 days) Half-Life from Model Lake : 5.134E+011 hours (2.139E+010 days) Removal In Wastewater Treatment: Total removal: 2.86 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.76 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 0.00044 3.11 1000 Water 15.8 1.44e+003 1000 Soil 84 2.88e+003 1000 Sediment 0.115 1.3e+004 0 Persistence Time: 2.28e+003 hr
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