- 11 of 11 defined stereocentres
(3alpha,5beta,6alpha,7alpha,8xi)-6-Ethyl-3,7-dihydroxycholan-24-oic acid
CC[C@@H]1[C@@H]2C[C@@H](CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3[C@@H]1O)CC[C@@H]4[C@H](C)CCC(=O)O)C)C)O CopyCopied
InChI=1S/C26H44O4/c1-5-17-21-14-16(27)10-12-26(21,4)20-11-13-25(3)18(15(2)6-9-22(28)29)7-8-19(25)23(20)24(17)30/h15-21,23-24,27,30H,5-14H2,1-4H3,(H,28,29)/t15-,16-,17-,18-,19+,20+,21+,23+,24-,25-,26-/m1/s1 CopyCopied
ZXERDUOLZKYMJM-ZWECCWDJSA-N CopyCopied
CSID:394730, http://www.chemspider.com/Chemical-Structure.394730.html (accessed 01:32, Aug 23, 2017) CopyCopied
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) = 5.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 528.07 (Adapted Stein & Brown method) Melting Pt (deg C): 225.71 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.39E-014 (Modified Grain method) Subcooled liquid VP: 7.65E-012 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): 0.04564 log Kow used: 5.96 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.0124 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 : 2.48E-011 atm-m3/mole Group Method: 3.88E-016 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.536E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.96 (KowWin est) Log Kaw used: -8.994 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.954 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5696 Biowin2 (Non-Linear Model) : 0.0284 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5299 (weeks-months) Biowin4 (Primary Survey Model) : 3.5784 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4363 Biowin6 (MITI Non-Linear Model): 0.0221 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3107 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): 1.02E-009 Pa (7.65E-012 mm Hg) Log Koa (Koawin est ): 14.954 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.94E+003 Octanol/air (Koa) model: 221 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 = 56.3080 E-12 cm3/molecule-sec Half-Life = 0.190 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.279 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 : 2222 Log Koc: 3.347 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 = 0.750 (BCF = 5.623) log Kow used: 5.96 (estimated) Volatilization from Water: Henry LC: 2.48E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.842E+007 hours (2.017E+006 days) Half-Life from Model Lake : 5.282E+008 hours (2.201E+007 days) Removal In Wastewater Treatment: Total removal: 91.98 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.21 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 0.0679 4.56 1000 Water 4.1 900 1000 Soil 38.8 1.8e+003 1000 Sediment 57 8.1e+003 0 Persistence Time: 2.55e+003 hr
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