- 11 of 11 defined stereocentres
(3beta,5beta,6alpha,7beta)-3,6,7-Trihydroxycholan-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@@H]([C@H]4[C@@]3(CC[C@@H](C4)O)C)O)O)C
InChI=1S/C24H40O5/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/h13-18,20-22,25,28-29H,4-12H2,1-3H3,(H,26,27)/t13-,14+,15-,16+,17+,18+,20+,21-,22-,23-,24-/m1/s1
DKPMWHFRUGMUKF-UEARECNKSA-N
CSID:4446943, http://www.chemspider.com/Chemical-Structure.4446943.html (accessed 13:29, Jun 2, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.52 Log Kow (Exper. database match) = 2.80 Exper. Ref: Roda,A et al. (1990) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 544.57 (Adapted Stein & Brown method) Melting Pt (deg C): 233.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.65E-015 (Modified Grain method) Subcooled liquid VP: 6.42E-013 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): 27.33 log Kow used: 2.80 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 18.4 mg/L (20 deg C) Exper. Ref: RODA,A ET AL. (1990) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1402.6 mg/L Wat Sol (Exper. database match) = 18.40 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 : 5.16E-013 atm-m3/mole Group Method: 3.08E-021 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 7.180E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.80 (exp database) Log Kaw used: -10.676 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.476 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7340 Biowin2 (Non-Linear Model) : 0.0959 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7165 (weeks-months) Biowin4 (Primary Survey Model) : 3.7253 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5835 Biowin6 (MITI Non-Linear Model): 0.0528 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1244 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): 8.56E-011 Pa (6.42E-013 mm Hg) Log Koa (Koawin est ): 13.476 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.5E+004 Octanol/air (Koa) model: 7.35 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 61.7944 E-12 cm3/molecule-sec Half-Life = 0.173 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.077 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 : 1150 Log Koc: 3.061 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: 2.80 (expkow database) Volatilization from Water: Henry LC: 5.16E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.294E+009 hours (9.556E+007 days) Half-Life from Model Lake : 2.502E+010 hours (1.043E+009 days) Removal In Wastewater Treatment: Total removal: 4.31 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.20 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 0.143 4.15 1000 Water 18.9 900 1000 Soil 80.6 1.8e+003 1000 Sediment 0.28 8.1e+003 0 Persistence Time: 1.11e+003 hr
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