Try beta.chemspider
- 9 of 9 defined stereocentres
(3alpha,5beta)-3-Acetoxycholan-24-oic acid
C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)OC(=O)C)C)C
InChI=1S/C26H42O4/c1-16(5-10-24(28)29)21-8-9-22-20-7-6-18-15-19(30-17(2)27)11-13-25(18,3)23(20)12-14-26(21,22)4/h16,18-23H,5-15H2,1-4H3,(H,28,29)/t16-,18-,19-,20+,21-,22+,23+,25+,26-/m1/s1
FCQRLHQHKFKTQE-HCTDMSSWSA-N
CSID:5539635, http://www.chemspider.com/Chemical-Structure.5539635.html (accessed 03:47, Apr 27, 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) = 7.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 481.57 (Adapted Stein & Brown method) Melting Pt (deg C): 203.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.02E-009 (Modified Grain method) Subcooled liquid VP: 8E-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): 0.004195 log Kow used: 7.19 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.10084 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.51E-008 atm-m3/mole Group Method: 2.74E-010 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.339E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.19 (KowWin est) Log Kaw used: -5.989 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.179 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4273 Biowin2 (Non-Linear Model) : 0.1598 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3546 (weeks-months) Biowin4 (Primary Survey Model) : 3.5514 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4289 Biowin6 (MITI Non-Linear Model): 0.0478 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7493 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): 1.07E-005 Pa (8E-008 mm Hg) Log Koa (Koawin est ): 13.179 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.281 Octanol/air (Koa) model: 3.71 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.91 Mackay model : 0.957 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 38.1209 E-12 cm3/molecule-sec Half-Life = 0.281 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.367 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.934 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.218E+005 Log Koc: 5.086 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.014E-002 L/mol-sec Kb Half-Life at pH 8: 266.184 days Kb Half-Life at pH 7: 7.288 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.000 (BCF = 10) log Kow used: 7.19 (estimated) Volatilization from Water: Henry LC: 2.74E-010 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 4.372E+006 hours (1.822E+005 days) Half-Life from Model Lake : 4.769E+007 hours (1.987E+006 days) Removal In Wastewater Treatment: Total removal: 93.91 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.13 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 0.0123 6.73 1000 Water 1.76 900 1000 Soil 39.2 1.8e+003 1000 Sediment 59 8.1e+003 0 Persistence Time: 3.87e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight