Try beta.chemspider
- 5 of 8 defined stereocentres
Ethyl (5beta,8xi,9xi,14xi,20S)-3,7,12-trioxocholan-24-oate
CCOC(=O)CC[C@H](C)[C@H]1CCC2[C@@]1(C(=O)CC3C2C(=O)C[C@H]4[C@@]3(CCC(=O)C4)C)C
InChI=1S/C26H38O5/c1-5-31-23(30)9-6-15(2)18-7-8-19-24-20(14-22(29)26(18,19)4)25(3)11-10-17(27)12-16(25)13-21(24)28/h15-16,18-20,24H,5-14H2,1-4H3/t15-,16-,18+,19?,20?,24?,25-,26+/m0/s1
JOLKBUSRBZYZEH-HMDBDYLNSA-N
CSID:2035232, http://www.chemspider.com/Chemical-Structure.2035232.html (accessed 06:30, May 13, 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) = 3.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 512.29 (Adapted Stein & Brown method) Melting Pt (deg C): 218.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.16E-010 (Modified Grain method) Subcooled liquid VP: 1.34E-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): 4.826 log Kow used: 3.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 45.526 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.49E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.362E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.06 (KowWin est) Log Kaw used: -10.992 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.052 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3694 Biowin2 (Non-Linear Model) : 0.0212 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8962 (months ) Biowin4 (Primary Survey Model) : 3.0819 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5629 Biowin6 (MITI Non-Linear Model): 0.1317 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8852 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): 1.79E-006 Pa (1.34E-008 mm Hg) Log Koa (Koawin est ): 14.052 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.68 Octanol/air (Koa) model: 27.7 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.984 Mackay model : 0.993 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 95.3220 E-12 cm3/molecule-sec Half-Life = 0.112 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.347 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.93E+004 Log Koc: 4.594 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.266E-002 L/mol-sec Kb Half-Life at pH 8: 128.021 days Kb Half-Life at pH 7: 3.505 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.655 (BCF = 45.17) log Kow used: 3.06 (estimated) Volatilization from Water: Henry LC: 2.49E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.879E+009 hours (2.033E+008 days) Half-Life from Model Lake : 5.323E+010 hours (2.218E+009 days) Removal In Wastewater Treatment: Total removal: 6.23 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.11 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 0.00012 2.69 1000 Water 10.4 1.44e+003 1000 Soil 89.3 2.88e+003 1000 Sediment 0.302 1.3e+004 0 Persistence Time: 2.7e+003 hr
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