ChemSpider 2D Image | (3alpha,5alpha,9xi,14xi)-3-Hydroxycholan-24-oic acid | C24H40O3

(3α,5α,9ξ,14ξ)-3-Hydroxycholan-24-oic acid

  • Molecular FormulaC24H40O3
  • Average mass376.573 Da
  • Monoisotopic mass376.297760 Da
  • ChemSpider ID17466560
  • defined stereocentres - 7 of 9 defined stereocentres


More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(3α,5α,9ξ,14ξ)-3-Hydroxycholan-24-oic acid [ACD/IUPAC Name]
(3α,5α,9ξ,14ξ)-3-Hydroxycholan-24-säure [German] [ACD/IUPAC Name]
Acide (3α,5α,9ξ,14ξ)-3-hydroxycholan-24-oïque [French] [ACD/IUPAC Name]
Cholan-24-oic acid, 3-hydroxy-, (3α,5α,9ξ,14ξ)- [ACD/Index Name]
(4R)-4-((3R,5S,8R,10S,13R,17R)-3-hydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 511.0±23.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.0 mmHg at 25°C
    Enthalpy of Vaporization: 90.0±6.0 kJ/mol
    Flash Point: 276.9±19.1 °C
    Index of Refraction: 1.528
    Molar Refractivity: 108.1±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 6.70
    ACD/LogD (pH 5.5): 4.72
    ACD/BCF (pH 5.5): 1457.92
    ACD/KOC (pH 5.5): 3757.54
    ACD/LogD (pH 7.4): 2.93
    ACD/BCF (pH 7.4): 23.29
    ACD/KOC (pH 7.4): 60.03
    Polar Surface Area: 58 Å2
    Polarizability: 42.8±0.5 10-24cm3
    Surface Tension: 41.6±3.0 dyne/cm
    Molar Volume: 350.9±3.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™

                            
     Log Octanol-Water Partition Coef (SRC):
        Log Kow (KOWWIN v1.67 estimate) =  6.19
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  471.89  (Adapted Stein & Brown method)
        Melting Pt (deg C):  199.47  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.77E-011  (Modified Grain method)
        MP  (exp database):  186 deg C
        Subcooled liquid VP: 1.33E-009 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):  0.1784
           log Kow used: 6.19 (estimated)
           no-melting pt equation used
         Water Sol (Exper. database match) =  0.377 mg/L (20 deg C)
            Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  2.0157 mg/L
        Wat Sol (Exper. database match) =  0.38
           Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics-acid
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   3.86E-010  atm-m3/mole
       Group Method:   8.48E-012  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  7.694E-011 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  6.19  (KowWin est)
      Log Kaw used:  -7.802  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  13.992
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.4318
       Biowin2 (Non-Linear Model)     :   0.0176
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.4673  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.5126  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3709
       Biowin6 (MITI Non-Linear Model):   0.0377
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.7088
     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):  1.77E-007 Pa (1.33E-009 mm Hg)
      Log Koa (Koawin est  ): 13.992
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  16.9 
           Octanol/air (Koa) model:  24.1 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.998 
           Mackay model           :  0.999 
           Octanol/air (Koa) model:  0.999 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  43.7953 E-12 cm3/molecule-sec
          Half-Life =     0.244 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     2.931 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    :  1.362E+004
          Log Koc:  4.134 
    
     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: 6.19 (estimated)
    
     Volatilization from Water:
        Henry LC:  8.48E-012 atm-m3/mole  (estimated by Group SAR Method)
        Half-Life from Model River:  1.34E+008  hours   (5.583E+006 days)
        Half-Life from Model Lake : 1.462E+009  hours   (6.09E+007 days)
    
     Removal In Wastewater Treatment:
        Total removal:              92.81  percent
        Total biodegradation:        0.77  percent
        Total sludge adsorption:    92.04  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       0.0157          5.86         1000       
       Water     2.85            900          1000       
       Soil      44              1.8e+003     1000       
       Sediment  53.2            8.1e+003     0          
         Persistence Time: 3.38e+003 hr
    
    
    
    
                        

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