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- Charge
- 10 of 10 defined stereocentres
(3alpha,5beta,6beta)-3,6-Dihydroxycholan-24-oate
C[C@H](CCC(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
InChI=1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15-,16+,17-,18+,19+,20+,21-,23-,24-/m1/s1
DGABKXLVXPYZII-PLYQRAMGSA-M
CSID:20118471, http://www.chemspider.com/Chemical-Structure.20118471.html (accessed 18:30, Jan 12, 2025)
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) = 5.06 Log Kow (Exper. database match) = 3.08 Exper. Ref: Roda,A et al. (1990) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 508.23 (Adapted Stein & Brown method) Melting Pt (deg C): 216.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.88E-013 (Modified Grain method) MP (exp database): 198.5 deg C Subcooled liquid VP: 3.29E-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): 19.8 log Kow used: 3.08 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 59.8 mg/L (20 deg C) Exper. Ref: RODA,A ET AL. (1990) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 53.216 mg/L Wat Sol (Exper. database match) = 59.80 Exper. Ref: RODA,A ET AL. (1990) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.41E-011 atm-m3/mole Group Method: 1.62E-016 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.273E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.08 (exp database) Log Kaw used: -9.239 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.319 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5829 Biowin2 (Non-Linear Model) : 0.0417 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5919 (weeks-months) Biowin4 (Primary Survey Model) : 3.6189 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4772 Biowin6 (MITI Non-Linear Model): 0.0446 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4166 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): 4.39E-009 Pa (3.29E-011 mm Hg) Log Koa (Koawin est ): 12.319 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 684 Octanol/air (Koa) model: 0.512 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.976 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 52.7948 E-12 cm3/molecule-sec Half-Life = 0.203 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.431 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 : 681.2 Log Koc: 2.833 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: 3.08 (expkow database) Volatilization from Water: Henry LC: 1.41E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.227E+007 hours (3.428E+006 days) Half-Life from Model Lake : 8.975E+008 hours (3.74E+007 days) Removal In Wastewater Treatment: Total removal: 6.43 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.30 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 0.149 4.86 1000 Water 17.2 900 1000 Soil 82.1 1.8e+003 1000 Sediment 0.47 8.1e+003 0 Persistence Time: 1.18e+003 hr
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