Try beta.chemspider
- 11 of 11 defined stereocentres
(3alpha,5beta,7alpha,12alpha)-3,7,12-Trihydroxycholan-24-amide
C[C@H](CCC(=O)N)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C
InChI=1S/C24H41NO4/c1-13(4-7-21(25)29)16-5-6-17-22-18(12-20(28)24(16,17)3)23(2)9-8-15(26)10-14(23)11-19(22)27/h13-20,22,26-28H,4-12H2,1-3H3,(H2,25,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1
JLKACFJRSJMYJN-OELDTZBJSA-N
CSID:394705, http://www.chemspider.com/Chemical-Structure.394705.html (accessed 02:14, Apr 27, 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) = 2.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 573.58 (Adapted Stein & Brown method) Melting Pt (deg C): 246.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.66E-016 (Modified Grain method) Subcooled liquid VP: 6.82E-014 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): 31.76 log Kow used: 2.27 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4876.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.05E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.492E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.27 (KowWin est) Log Kaw used: -12.367 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.637 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8720 Biowin2 (Non-Linear Model) : 0.4549 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2999 (weeks-months) Biowin4 (Primary Survey Model) : 3.5466 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5318 Biowin6 (MITI Non-Linear Model): 0.0428 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8790 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): 9.09E-012 Pa (6.82E-014 mm Hg) Log Koa (Koawin est ): 14.637 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.3E+005 Octanol/air (Koa) model: 106 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 = 66.3417 E-12 cm3/molecule-sec Half-Life = 0.161 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.935 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 : 9931 Log Koc: 3.997 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 = 1.047 (BCF = 11.13) log Kow used: 2.27 (estimated) Volatilization from Water: Henry LC: 1.05E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.126E+011 hours (4.691E+009 days) Half-Life from Model Lake : 1.228E+012 hours (5.117E+010 days) Removal In Wastewater Treatment: Total removal: 2.59 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.49 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 0.143 3.87 1000 Water 23.9 900 1000 Soil 75.8 1.8e+003 1000 Sediment 0.133 8.1e+003 0 Persistence Time: 1.01e+003 hr
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