- 9 of 10 defined stereocentres
(3alpha,5beta)-3-Hydroxy-7-methylcholan-24-oic acid
CC1C[C@@H]2C[C@@H](CC[C@@]2([C@@H]3[C@@H]1[C@@H]4CC[C@@H]([C@]4(CC3)C)[C@H](C)CCC(=O)O)C)O
InChI=1S/C25H42O3/c1-15(5-8-22(27)28)19-6-7-20-23-16(2)13-17-14-18(26)9-11-24(17,3)21(23)10-12-25(19,20)4/h15-21,23,26H,5-14H2,1-4H3,(H,27,28)/t15-,16?,17-,18-,19-,20+,21+,23+,24+,25-/m1/s1
VUKZWUYSEFVTRB-OSWZUBHSSA-N
CSID:112047, http://www.chemspider.com/Chemical-Structure.112047.html (accessed 10:48, Apr 18, 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) = 6.60 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 480.13 (Adapted Stein & Brown method) Melting Pt (deg C): 203.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.79E-012 (Modified Grain method) Subcooled liquid VP: 7.51E-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): 0.06434 log Kow used: 6.60 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.63292 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 : 5.12E-010 atm-m3/mole Group Method: 1.44E-011 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 7.820E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.60 (KowWin est) Log Kaw used: -7.679 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.279 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4251 Biowin2 (Non-Linear Model) : 0.0144 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4363 (weeks-months) Biowin4 (Primary Survey Model) : 3.4923 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3223 Biowin6 (MITI Non-Linear Model): 0.0181 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6290 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): 1E-007 Pa (7.51E-010 mm Hg) Log Koa (Koawin est ): 14.279 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 30 Octanol/air (Koa) model: 46.7 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 45.4846 E-12 cm3/molecule-sec Half-Life = 0.235 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.822 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.252E+004 Log Koc: 4.353 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 = 1.750 (BCF = 56.23) log Kow used: 6.60 (estimated) Volatilization from Water: Henry LC: 1.44E-011 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 8.036E+007 hours (3.348E+006 days) Half-Life from Model Lake : 8.766E+008 hours (3.653E+007 days) Removal In Wastewater Treatment: Total removal: 93.56 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.78 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 0.0366 5.64 1000 Water 2.26 900 1000 Soil 37.3 1.8e+003 1000 Sediment 60.4 8.1e+003 0 Persistence Time: 3.38e+003 hr
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