Try beta.chemspider
- 9 of 9 defined stereocentres
(3beta,5alpha)-3-Hydroxy-4,4,14-trimethyl-7,11-dioxocholan-24-oic acid
C[C@H](CCC(=O)O)[C@H]1CC[C@@]2([C@@]1(CC(=O)[C@H]3[C@H]2C(=O)C[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C
InChI=1S/C27H42O5/c1-15(7-8-21(31)32)16-9-12-26(5)23-17(28)13-19-24(2,3)20(30)10-11-25(19,4)22(23)18(29)14-27(16,26)6/h15-16,19-20,22-23,30H,7-14H2,1-6H3,(H,31,32)/t15-,16-,19+,20+,22+,23-,25+,26+,27-/m1/s1
DFWCSGAJNBBVMR-JYHUSGTRSA-N
CSID:190587, http://www.chemspider.com/Chemical-Structure.190587.html (accessed 17:00, Apr 23, 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) = 4.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 556.56 (Adapted Stein & Brown method) Melting Pt (deg C): 239.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.64E-014 (Modified Grain method) Subcooled liquid VP: 3.37E-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): 3.834 log Kow used: 4.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 78.407 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.31E-016 atm-m3/mole Group Method: 2.08E-019 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.514E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.12 (KowWin est) Log Kaw used: -14.271 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.391 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0443 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8433 (months ) Biowin4 (Primary Survey Model) : 3.0602 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4629 Biowin6 (MITI Non-Linear Model): 0.0349 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0792 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-010 Pa (3.37E-012 mm Hg) Log Koa (Koawin est ): 18.391 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.68E+003 Octanol/air (Koa) model: 6.04E+005 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 = 51.2203 E-12 cm3/molecule-sec Half-Life = 0.209 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.506 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 : 470.5 Log Koc: 2.673 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 4.12 (estimated) Volatilization from Water: Henry LC: 2.08E-019 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 5.949E+015 hours (2.479E+014 days) Half-Life from Model Lake : 6.49E+016 hours (2.704E+015 days) Removal In Wastewater Treatment: Total removal: 35.83 percent Total biodegradation: 0.37 percent Total sludge adsorption: 35.46 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 4.03e-007 5.01 1000 Water 8.33 1.44e+003 1000 Soil 88.3 2.88e+003 1000 Sediment 3.34 1.3e+004 0 Persistence Time: 2.96e+003 hr
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