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- 5 of 8 defined stereocentres
Methyl N-[(5beta,8xi,9xi,14xi)-3,24-dioxocholan-24-yl]glycinate
C[C@H](CCC(=O)NCC(=O)OC)[C@H]1CCC2[C@@]1(CCC3C2CC[C@H]4[C@@]3(CCC(=O)C4)C)C
InChI=1S/C27H43NO4/c1-17(5-10-24(30)28-16-25(31)32-4)21-8-9-22-20-7-6-18-15-19(29)11-13-26(18,2)23(20)12-14-27(21,22)3/h17-18,20-23H,5-16H2,1-4H3,(H,28,30)/t17-,18-,20?,21-,22?,23?,26+,27-/m1/s1
SFARYJOHXPGZSY-PKQKRZTHSA-N
CSID:118788, http://www.chemspider.com/Chemical-Structure.118788.html (accessed 16:39, May 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) = 4.93 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 554.67 (Adapted Stein & Brown method) Melting Pt (deg C): 238.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.51E-012 (Modified Grain method) Subcooled liquid VP: 1.1E-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): 0.09716 log Kow used: 4.93 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.1839 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.57E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.325E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.93 (KowWin est) Log Kaw used: -9.455 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.385 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5587 Biowin2 (Non-Linear Model) : 0.3898 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8536 (months ) Biowin4 (Primary Survey Model) : 3.3101 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4487 Biowin6 (MITI Non-Linear Model): 0.0673 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9093 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): 1.47E-007 Pa (1.1E-009 mm Hg) Log Koa (Koawin est ): 14.385 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 20.5 Octanol/air (Koa) model: 59.6 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 52.6358 E-12 cm3/molecule-sec Half-Life = 0.203 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.438 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.606E+005 Log Koc: 5.206 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.217E-001 L/mol-sec Kb Half-Life at pH 8: 36.181 days Kb Half-Life at pH 7: 0.991 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.099 (BCF = 1255) log Kow used: 4.93 (estimated) Volatilization from Water: Henry LC: 8.57E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.442E+008 hours (6.009E+006 days) Half-Life from Model Lake : 1.573E+009 hours (6.556E+007 days) Removal In Wastewater Treatment: Total removal: 75.36 percent Total biodegradation: 0.66 percent Total sludge adsorption: 74.70 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 0.028 4.88 1000 Water 7.24 1.44e+003 1000 Soil 73.8 2.88e+003 1000 Sediment 19 1.3e+004 0 Persistence Time: 2.93e+003 hr
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