Try beta.chemspider
- 11 of 11 defined stereocentres
Methyl (3alpha,5beta,7alpha,12alpha)-7-acetoxy-3,12-dihydroxycholan-24-oate
C[C@H](CCC(=O)OC)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)OC(=O)C)O)C
InChI=1S/C27H44O6/c1-15(6-9-24(31)32-5)19-7-8-20-25-21(14-23(30)27(19,20)4)26(3)11-10-18(29)12-17(26)13-22(25)33-16(2)28/h15,17-23,25,29-30H,6-14H2,1-5H3/t15-,17+,18-,19-,20+,21+,22-,23+,25+,26+,27-/m1/s1
MQMDKPZWEWBJGP-FZMDYVDPSA-N
CSID:89696, http://www.chemspider.com/Chemical-Structure.89696.html (accessed 22:19, May 2, 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) = 4.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 504.42 (Adapted Stein & Brown method) Melting Pt (deg C): 196.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.83E-013 (Modified Grain method) Subcooled liquid VP: 4.35E-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): 0.09414 log Kow used: 4.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.506 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.07E-011 atm-m3/mole Group Method: 3.97E-017 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.436E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.81 (KowWin est) Log Kaw used: -9.359 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.169 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8243 Biowin2 (Non-Linear Model) : 0.9664 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3485 (weeks-months) Biowin4 (Primary Survey Model) : 3.5873 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7627 Biowin6 (MITI Non-Linear Model): 0.1528 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2594 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): 5.8E-009 Pa (4.35E-011 mm Hg) Log Koa (Koawin est ): 14.169 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 517 Octanol/air (Koa) model: 36.2 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 = 55.3121 E-12 cm3/molecule-sec Half-Life = 0.193 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.321 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 : 1650 Log Koc: 3.218 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 9.648E-002 L/mol-sec Kb Half-Life at pH 8: 83.146 days Kb Half-Life at pH 7: 2.276 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.003 (BCF = 1006) log Kow used: 4.81 (estimated) Volatilization from Water: Henry LC: 1.07E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.179E+008 hours (4.915E+006 days) Half-Life from Model Lake : 1.287E+009 hours (5.361E+007 days) Removal In Wastewater Treatment: Total removal: 70.78 percent Total biodegradation: 0.63 percent Total sludge adsorption: 70.15 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 0.115 4.64 1000 Water 12.1 900 1000 Soil 69.6 1.8e+003 1000 Sediment 18.2 8.1e+003 0 Persistence Time: 1.46e+003 hr
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