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3-(Sulfooxy)cholan-24-oic acid
CC(CCC(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)OS(=O)(=O)O)C)C
InChI=1S/C24H40O6S/c1-15(4-9-22(25)26)19-7-8-20-18-6-5-16-14-17(30-31(27,28)29)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21H,4-14H2,1-3H3,(H,25,26)(H,27,28,29)
AXDXVEYHEODSPN-UHFFFAOYSA-N
CSID:3590440, http://www.chemspider.com/Chemical-Structure.3590440.html (accessed 23:47, Jun 15, 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) = 3.84 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 578.43 (Adapted Stein & Brown method) Melting Pt (deg C): 249.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.56E-015 (Modified Grain method) Subcooled liquid VP: 6.99E-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): 1.768 log Kow used: 3.84 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8146.9 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 : 1.16E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.700E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.84 (KowWin est) Log Kaw used: -10.324 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.164 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2350 Biowin2 (Non-Linear Model) : 0.0019 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1304 (months ) Biowin4 (Primary Survey Model) : 3.2676 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0284 Biowin6 (MITI Non-Linear Model): 0.0014 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8416 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): 9.32E-011 Pa (6.99E-013 mm Hg) Log Koa (Koawin est ): 14.164 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.22E+004 Octanol/air (Koa) model: 35.8 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 = 35.5772 E-12 cm3/molecule-sec Half-Life = 0.301 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.608 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 : 4.458E+005 Log Koc: 5.649 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: 3.84 (estimated) Volatilization from Water: Henry LC: 1.16E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.079E+009 hours (4.494E+007 days) Half-Life from Model Lake : 1.177E+010 hours (4.903E+008 days) Removal In Wastewater Treatment: Total removal: 23.33 percent Total biodegradation: 0.27 percent Total sludge adsorption: 23.06 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 0.126 7.21 1000 Water 12.1 1.44e+003 1000 Soil 85.4 2.88e+003 1000 Sediment 2.44 1.3e+004 0 Persistence Time: 1.92e+003 hr
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