Try beta.chemspider
- 7 of 7 defined stereocentres
4-{[(5beta)-3,20-Dioxopregnan-21-yl]oxy}-4-oxobutanoic acid
C[C@]12CCC(=O)C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4C(=O)COC(=O)CCC(=O)O)C
InChI=1S/C25H36O6/c1-24-11-9-16(26)13-15(24)3-4-17-18-5-6-20(25(18,2)12-10-19(17)24)21(27)14-31-23(30)8-7-22(28)29/h15,17-20H,3-14H2,1-2H3,(H,28,29)/t15-,17+,18+,19+,20-,24+,25+/m1/s1
KLRNMIUKAXHHFS-ZILYODKUSA-N
CSID:5659, http://www.chemspider.com/Chemical-Structure.5659.html (accessed 12:07, May 11, 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) = 3.25 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 535.72 (Adapted Stein & Brown method) Melting Pt (deg C): 229.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.16E-011 (Modified Grain method) Subcooled liquid VP: 3.39E-009 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): 8.002 log Kow used: 3.25 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 196.67 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.95E-014 atm-m3/mole Group Method: 1.02E-017 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.536E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.25 (KowWin est) Log Kaw used: -12.098 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.348 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4343 Biowin2 (Non-Linear Model) : 0.0593 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2789 (weeks-months) Biowin4 (Primary Survey Model) : 3.4869 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7097 Biowin6 (MITI Non-Linear Model): 0.2483 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2216 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): 4.52E-007 Pa (3.39E-009 mm Hg) Log Koa (Koawin est ): 15.348 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.64 Octanol/air (Koa) model: 547 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 41.2068 E-12 cm3/molecule-sec Half-Life = 0.260 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.115 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 718.1 Log Koc: 2.856 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.459E+000 L/mol-sec Kb Half-Life at pH 8: 5.498 days Kb Half-Life at pH 7: 54.977 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 3.25 (estimated) Volatilization from Water: Henry LC: 1.95E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.245E+010 hours (2.602E+009 days) Half-Life from Model Lake : 6.812E+011 hours (2.838E+010 days) Removal In Wastewater Treatment: Total removal: 8.47 percent Total biodegradation: 0.15 percent Total sludge adsorption: 8.33 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 5.84e-005 6.23 1000 Water 12.1 900 1000 Soil 87.4 1.8e+003 1000 Sediment 0.487 8.1e+003 0 Persistence Time: 1.81e+003 hr
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