- 9 of 9 defined stereocentres
2-{[(3alpha,5beta)-3-Hydroxy-7,24-dioxocholan-24-yl]amino}ethanesulfonic acid
O=S(=O)(O)CCNC(=O)CC[C@H]([C@H]1CC[C@@H]4[C@@]1(CC[C@H]2[C@H]4C(=O)C[C@@H]3C[C@H](O)CC[C@]23C)C)C
InChI=1S/C26H43NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-21,24,28H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20+,21+,24+,25+,26-/m1/s1
QNRIYEYAHVEGQJ-SWQVIYSDSA-N
CSID:8499072, http://www.chemspider.com/Chemical-Structure.8499072.html (accessed 14:17, Nov 28, 2023)
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) = 1.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 687.42 (Adapted Stein & Brown method) Melting Pt (deg C): 300.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.85E-020 (Modified Grain method) Subcooled liquid VP: 4.53E-017 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): 53.56 log Kow used: 1.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.9989e+005 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 : 1.50E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.707E-022 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.34 (KowWin est) Log Kaw used: -19.212 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.552 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6268 Biowin2 (Non-Linear Model) : 0.9361 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9510 (months ) Biowin4 (Primary Survey Model) : 3.3126 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1529 Biowin6 (MITI Non-Linear Model): 0.0040 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6834 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): 6.04E-015 Pa (4.53E-017 mm Hg) Log Koa (Koawin est ): 20.552 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.97E+008 Octanol/air (Koa) model: 8.75E+007 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 = 75.1568 E-12 cm3/molecule-sec Half-Life = 0.142 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.708 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 : 2229 Log Koc: 3.348 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: 1.34 (estimated) Volatilization from Water: Henry LC: 1.5E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.708E+017 hours (3.628E+016 days) Half-Life from Model Lake : 9.499E+018 hours (3.958E+017 days) Removal In Wastewater Treatment: Total removal: 1.93 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.84 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 0.000643 3.42 1000 Water 37.9 1.44e+003 1000 Soil 62 2.88e+003 1000 Sediment 0.09 1.3e+004 0 Persistence Time: 1.4e+003 hr
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