Try beta.chemspider
- 7 of 10 defined stereocentres
(3alpha,5beta,8xi,9xi,12alpha,14xi,20S)-24-Hydroxy-7,24-dioxocholane-3,12-dicarboxylic acid
C[C@@H](CCC(=O)O)[C@H]1CCC2[C@@]1([C@H](CC3C2C(=O)C[C@H]4[C@@]3(CC[C@H](C4)C(=O)O)C)C(=O)O)C
InChI=1S/C26H38O7/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-19(24(32)33)26(16,17)3)25(2)9-8-14(23(30)31)10-15(25)11-20(22)27/h13-19,22H,4-12H2,1-3H3,(H,28,29)(H,30,31)(H,32,33)/t13-,14+,15-,16+,17?,18?,19+,22?,25-,26+/m0/s1
VKIGFRHFMSSVNB-BHDNSUKUSA-N
CSID:2035248, http://www.chemspider.com/Chemical-Structure.2035248.html (accessed 15:16, Jun 14, 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) = 4.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 626.43 (Adapted Stein & Brown method) Melting Pt (deg C): 271.66 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.89E-014 (Modified Grain method) Subcooled liquid VP: 1.5E-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): 0.8706 log Kow used: 4.16 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.4515 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 : 2.23E-019 atm-m3/mole Group Method: 8.68E-023 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.021E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.16 (KowWin est) Log Kaw used: -17.040 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.200 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3844 Biowin2 (Non-Linear Model) : 0.0039 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8240 (weeks ) Biowin4 (Primary Survey Model) : 4.0079 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4070 Biowin6 (MITI Non-Linear Model): 0.0144 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5805 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): 2E-009 Pa (1.5E-011 mm Hg) Log Koa (Koawin est ): 21.200 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.5E+003 Octanol/air (Koa) model: 3.89E+008 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 = 54.7273 E-12 cm3/molecule-sec Half-Life = 0.195 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.345 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 : 6.551E+005 Log Koc: 5.816 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: 4.16 (estimated) Volatilization from Water: Henry LC: 8.68E-023 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.451E+019 hours (6.045E+017 days) Half-Life from Model Lake : 1.583E+020 hours (6.594E+018 days) Removal In Wastewater Treatment: Total removal: 37.86 percent Total biodegradation: 0.38 percent Total sludge adsorption: 37.48 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 1.67e-010 4.69 1000 Water 15.4 360 1000 Soil 81.8 720 1000 Sediment 2.79 3.24e+003 0 Persistence Time: 803 hr
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