Try beta.chemspider
- 7 of 10 defined stereocentres
(3alpha,5beta,8xi,9xi,12alpha,14xi,20S)-24-Methoxy-7,24-dioxocholane-3,12-dicarboxylic acid
C[C@@H](CCC(=O)OC)[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/C27H40O7/c1-14(5-8-22(29)34-4)17-6-7-18-23-19(13-20(25(32)33)27(17,18)3)26(2)10-9-15(24(30)31)11-16(26)12-21(23)28/h14-20,23H,5-13H2,1-4H3,(H,30,31)(H,32,33)/t14-,15+,16-,17+,18?,19?,20+,23?,26-,27+/m0/s1
TYJGMEXGUFXJFA-TYIYJCSBSA-N
CSID:2035218, http://www.chemspider.com/Chemical-Structure.2035218.html (accessed 01:03, May 22, 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) = 4.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 593.38 (Adapted Stein & Brown method) Melting Pt (deg C): 256.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.29E-013 (Modified Grain method) Subcooled liquid VP: 1.1E-010 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): 0.4038 log Kow used: 4.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.687 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.13E-017 atm-m3/mole Group Method: 3.46E-020 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.110E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.44 (KowWin est) Log Kaw used: -14.535 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.975 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4792 Biowin2 (Non-Linear Model) : 0.0917 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5686 (weeks-months) Biowin4 (Primary Survey Model) : 3.8311 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5282 Biowin6 (MITI Non-Linear Model): 0.0356 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6750 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): 1.47E-008 Pa (1.1E-010 mm Hg) Log Koa (Koawin est ): 18.975 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 205 Octanol/air (Koa) model: 2.32E+006 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 = 53.9194 E-12 cm3/molecule-sec Half-Life = 0.198 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.380 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 : 6.215E+004 Log Koc: 4.793 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.634E-002 L/mol-sec Kb Half-Life at pH 8: 120.916 days Kb Half-Life at pH 7: 3.310 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 4.44 (estimated) Volatilization from Water: Henry LC: 3.46E-020 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 3.694E+016 hours (1.539E+015 days) Half-Life from Model Lake : 4.03E+017 hours (1.679E+016 days) Removal In Wastewater Treatment: Total removal: 52.84 percent Total biodegradation: 0.50 percent Total sludge adsorption: 52.34 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 3.38e-009 4.76 1000 Water 10.2 900 1000 Soil 83.2 1.8e+003 1000 Sediment 6.64 8.1e+003 0 Persistence Time: 1.97e+003 hr
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