Try beta.chemspider
17-Hydroxy-3,11,20-trioxopregn-4-en-21-yl acetate
CC(=O)OCC(=O)C1(CCC2C1(CC(=O)C3C2CCC4=CC(=O)CCC34C)C)O
InChI=1S/C23H30O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h10,16-17,20,28H,4-9,11-12H2,1-3H3
ITRJWOMZKQRYTA-UHFFFAOYSA-N
CSID:2760, http://www.chemspider.com/Chemical-Structure.2760.html (accessed 14:31, Jun 16, 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) = 2.14 Log Kow (Exper. database match) = 2.10 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 506.46 (Adapted Stein & Brown method) Melting Pt (deg C): 215.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.26E-013 (Modified Grain method) MP (exp database): 222 deg C Subcooled liquid VP: 1.19E-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): 153.9 log Kow used: 2.10 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 20 mg/L (25 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 23.75 mg/L Wat Sol (Exper. database match) = 20.00 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 : 6.51E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.186E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.10 (exp database) Log Kaw used: -11.575 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.675 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1988 Biowin2 (Non-Linear Model) : 0.0057 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7461 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9690 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6468 Biowin6 (MITI Non-Linear Model): 0.2374 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1784 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): 1.59E-008 Pa (1.19E-010 mm Hg) Log Koa (Koawin est ): 13.675 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 189 Octanol/air (Koa) model: 11.6 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 = 108.3431 E-12 cm3/molecule-sec Half-Life = 0.099 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.185 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 : 310.4 Log Koc: 2.492 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.998E+000 L/mol-sec Kb Half-Life at pH 8: 4.016 days Kb Half-Life at pH 7: 40.159 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.917 (BCF = 8.26) log Kow used: 2.10 (expkow database) Volatilization from Water: Henry LC: 6.51E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.804E+010 hours (7.518E+008 days) Half-Life from Model Lake : 1.968E+011 hours (8.201E+009 days) Removal In Wastewater Treatment: Total removal: 2.35 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.25 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 0.00318 2.16 1000 Water 21 4.32e+003 1000 Soil 78.9 8.64e+003 1000 Sediment 0.097 3.89e+004 0 Persistence Time: 3.15e+003 hr
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