Try beta.chemspider
- 10 of 10 defined stereocentres
(3alpha,5beta,7alpha)-3,7-Dihydroxy-6-oxocholan-24-oic acid
C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C(=O)[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
InChI=1S/C24H38O5/c1-13(4-7-19(26)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(25)12-18(24)21(28)22(20)29/h13-18,20,22,25,29H,4-12H2,1-3H3,(H,26,27)/t13-,14-,15-,16+,17+,18+,20+,22+,23-,24-/m1/s1
FBUKMTQUBMAGGF-BMCFZKMKSA-N
CSID:4447032, http://www.chemspider.com/Chemical-Structure.4447032.html (accessed 08:10, Jun 17, 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) = 4.63 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 540.96 (Adapted Stein & Brown method) Melting Pt (deg C): 231.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.76E-014 (Modified Grain method) Subcooled liquid VP: 2.95E-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): 0.7728 log Kow used: 4.63 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 68.203 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 : 2.30E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.218E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.63 (KowWin est) Log Kaw used: -9.027 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.657 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5831 Biowin2 (Non-Linear Model) : 0.0222 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5385 (weeks-months) Biowin4 (Primary Survey Model) : 3.5765 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5336 Biowin6 (MITI Non-Linear Model): 0.0536 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6885 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): 3.93E-010 Pa (2.95E-012 mm Hg) Log Koa (Koawin est ): 13.657 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.63E+003 Octanol/air (Koa) model: 11.1 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 56.8680 E-12 cm3/molecule-sec Half-Life = 0.188 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.257 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 : 65 Log Koc: 1.813 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: 4.63 (estimated) Volatilization from Water: Henry LC: 2.3E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.133E+007 hours (2.139E+006 days) Half-Life from Model Lake : 5.599E+008 hours (2.333E+007 days) Removal In Wastewater Treatment: Total removal: 62.65 percent Total biodegradation: 0.57 percent Total sludge adsorption: 62.08 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 0.127 4.51 1000 Water 13.4 900 1000 Soil 73 1.8e+003 1000 Sediment 13.5 8.1e+003 0 Persistence Time: 1.35e+003 hr
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