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- 10 of 10 defined stereocentres
Methyl (3alpha,5beta,12beta)-3,12-dihydroxy-11-oxocholan-24-oate
O=C2[C@H]3[C@H]([C@@H]1CC[C@H]([C@H](C)CCC(=O)OC)[C@@]1(C)[C@@H]2O)CC[C@@H]4C[C@H](O)CC[C@]34C
InChI=1S/C25H40O5/c1-14(5-10-20(27)30-4)18-8-9-19-17-7-6-15-13-16(26)11-12-24(15,2)21(17)22(28)23(29)25(18,19)3/h14-19,21,23,26,29H,5-13H2,1-4H3/t14-,15-,16-,17+,18-,19+,21-,23-,24+,25-/m1/s1
RYGJYUKSMUSEMY-SLKGKNCKSA-N
CSID:8773611, http://www.chemspider.com/Chemical-Structure.8773611.html (accessed 16:43, Apr 25, 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) = 4.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 507.90 (Adapted Stein & Brown method) Melting Pt (deg C): 216.29 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.08E-013 (Modified Grain method) Subcooled liquid VP: 3.37E-011 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): 0.1449 log Kow used: 4.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.3605 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.35E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.176E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.91 (KowWin est) Log Kaw used: -6.522 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.432 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6779 Biowin2 (Non-Linear Model) : 0.3663 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2831 (weeks-months) Biowin4 (Primary Survey Model) : 3.3997 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6549 Biowin6 (MITI Non-Linear Model): 0.1252 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7830 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): 4.49E-009 Pa (3.37E-011 mm Hg) Log Koa (Koawin est ): 11.432 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 668 Octanol/air (Koa) model: 0.0664 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.842 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 52.9928 E-12 cm3/molecule-sec Half-Life = 0.202 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.422 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 : 352.1 Log Koc: 2.547 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 = 3.084 (BCF = 1213) log Kow used: 4.91 (estimated) Volatilization from Water: Henry LC: 7.35E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.634E+005 hours (6807 days) Half-Life from Model Lake : 1.782E+006 hours (7.426E+004 days) Removal In Wastewater Treatment: Total removal: 74.65 percent Total biodegradation: 0.66 percent Total sludge adsorption: 73.99 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 0.122 4.84 1000 Water 11.6 900 1000 Soil 66.6 1.8e+003 1000 Sediment 21.7 8.1e+003 0 Persistence Time: 1.49e+003 hr
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