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- 10 of 10 defined stereocentres
Methyl (3alpha,5beta,12alpha)-3-[(ethoxycarbonyl)oxy]-12-hydroxy-7-oxocholan-24-oate
O=C1[C@@H]3[C@@H]([C@@]2([C@H](C1)C[C@H](OC(=O)OCC)CC2)C)C[C@H](O)[C@]4([C@H]3CC[C@@H]4[C@H](C)CCC(=O)OC)C
InChI=1S/C28H44O7/c1-6-34-26(32)35-18-11-12-27(3)17(13-18)14-22(29)25-20-9-8-19(16(2)7-10-24(31)33-5)28(20,4)23(30)15-21(25)27/h16-21,23,25,30H,6-15H2,1-5H3/t16-,17+,18-,19-,20+,21+,23+,25+,27+,28-/m1/s1
JSTLLHLKEQTGOF-MKJFDHOESA-N
CSID:9331232, http://www.chemspider.com/Chemical-Structure.9331232.html (accessed 05:18, 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) = 4.95 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 550.19 (Adapted Stein & Brown method) Melting Pt (deg C): 233.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.05E-014 (Modified Grain method) Subcooled liquid VP: 5.31E-012 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): 0.1539 log Kow used: 4.95 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.5643 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.27E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.285E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.95 (KowWin est) Log Kaw used: -10.667 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.617 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4849 Biowin2 (Non-Linear Model) : 0.0636 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9639 (months ) Biowin4 (Primary Survey Model) : 3.1663 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3292 Biowin6 (MITI Non-Linear Model): 0.0102 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9693 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): 7.08E-010 Pa (5.31E-012 mm Hg) Log Koa (Koawin est ): 15.617 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.24E+003 Octanol/air (Koa) model: 1.02E+003 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 = 65.2472 E-12 cm3/molecule-sec Half-Life = 0.164 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.967 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 : 1.412E+004 Log Koc: 4.150 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.634E-002 L/mol-sec Kb Half-Life at pH 8: 120.916 days Kb Half-Life at pH 7: 3.310 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.109 (BCF = 1286) log Kow used: 4.95 (estimated) Volatilization from Water: Henry LC: 5.27E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.466E+009 hours (1.027E+008 days) Half-Life from Model Lake : 2.69E+010 hours (1.121E+009 days) Removal In Wastewater Treatment: Total removal: 76.05 percent Total biodegradation: 0.67 percent Total sludge adsorption: 75.39 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 0.0594 3.93 1000 Water 8.45 1.44e+003 1000 Soil 68.4 2.88e+003 1000 Sediment 23.1 1.3e+004 0 Persistence Time: 2.4e+003 hr
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