Try beta.chemspider
3,7-Diacetoxycholan-24-oic acid
CC(CCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)OC(=O)C)C)OC(=O)C)C
InChI=1S/C28H44O6/c1-16(6-9-25(31)32)21-7-8-22-26-23(11-13-28(21,22)5)27(4)12-10-20(33-17(2)29)14-19(27)15-24(26)34-18(3)30/h16,19-24,26H,6-15H2,1-5H3,(H,31,32)
FWTXKFKWESMCHS-UHFFFAOYSA-N
CSID:276886, http://www.chemspider.com/Chemical-Structure.276886.html (accessed 15:08, 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) = 6.66 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 510.82 (Adapted Stein & Brown method) Melting Pt (deg C): 210.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.57E-010 (Modified Grain method) Subcooled liquid VP: 1.46E-008 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): 0.005148 log Kow used: 6.66 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.13086 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.98E-011 atm-m3/mole Group Method: 1.69E-013 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.913E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.66 (KowWin est) Log Kaw used: -8.612 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.272 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5738 Biowin2 (Non-Linear Model) : 0.8314 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3666 (weeks-months) Biowin4 (Primary Survey Model) : 3.6966 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5931 Biowin6 (MITI Non-Linear Model): 0.0713 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4976 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): 1.95E-006 Pa (1.46E-008 mm Hg) Log Koa (Koawin est ): 15.272 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.54 Octanol/air (Koa) model: 459 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.982 Mackay model : 0.992 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 41.4461 E-12 cm3/molecule-sec Half-Life = 0.258 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.097 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.449E+004 Log Koc: 4.736 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.027E-002 L/mol-sec Kb Half-Life at pH 8: 133.092 days Kb Half-Life at pH 7: 3.644 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.750 (BCF = 56.23) log Kow used: 6.66 (estimated) Volatilization from Water: Henry LC: 1.69E-013 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 7.564E+009 hours (3.152E+008 days) Half-Life from Model Lake : 8.251E+010 hours (3.438E+009 days) Removal In Wastewater Treatment: Total removal: 93.62 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.84 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 5.05e-005 6.19 1000 Water 2.01 900 1000 Soil 42.3 1.8e+003 1000 Sediment 55.7 8.1e+003 0 Persistence Time: 3.89e+003 hr
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