Try beta.chemspider
4-[(7,12-Dihydroxy-3-oxocholan-24-yl)oxy]-4-oxobutanoic acid
CC(CCCOC(=O)CCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(=O)C4)C)O)O)C
InChI=1S/C28H44O7/c1-16(5-4-12-35-25(34)9-8-24(32)33)19-6-7-20-26-21(15-23(31)28(19,20)3)27(2)11-10-18(29)13-17(27)14-22(26)30/h16-17,19-23,26,30-31H,4-15H2,1-3H3,(H,32,33)
HUZHTVOPEPKVLN-UHFFFAOYSA-N
CSID:2741973, http://www.chemspider.com/Chemical-Structure.2741973.html (accessed 11:49, Jun 4, 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) = 3.53 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 613.55 (Adapted Stein & Brown method) Melting Pt (deg C): 265.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.95E-017 (Modified Grain method) Subcooled liquid VP: 1.28E-014 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): 1.922 log Kow used: 3.53 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 150.26 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.26E-017 atm-m3/mole Group Method: 7.92E-024 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 9.950E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.53 (KowWin est) Log Kaw used: -15.034 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.564 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7163 Biowin2 (Non-Linear Model) : 0.2833 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4885 (weeks-months) Biowin4 (Primary Survey Model) : 3.6813 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7695 Biowin6 (MITI Non-Linear Model): 0.1651 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4387 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): 1.71E-012 Pa (1.28E-014 mm Hg) Log Koa (Koawin est ): 18.564 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.76E+006 Octanol/air (Koa) model: 8.99E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 64.7901 E-12 cm3/molecule-sec Half-Life = 0.165 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.981 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 109.4 Log Koc: 2.039 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 7.490E-002 L/mol-sec Kb Half-Life at pH 8: 107.098 days Kb Half-Life at pH 7: 2.932 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 3.53 (estimated) Volatilization from Water: Henry LC: 2.26E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.75E+013 hours (2.396E+012 days) Half-Life from Model Lake : 6.273E+014 hours (2.614E+013 days) Removal In Wastewater Treatment: Total removal: 13.73 percent Total biodegradation: 0.19 percent Total sludge adsorption: 13.54 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 0.0183 3.96 1000 Water 12.3 900 1000 Soil 86.8 1.8e+003 1000 Sediment 0.954 8.1e+003 0 Persistence Time: 1.71e+003 hr
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