ChemSpider 2D Image | (5beta,7alpha,12alpha,17alpha)-7,12-Dihydroxy-3-oxocholan-24-oic acid | C24H38O5

(5β,7α,12α,17α)-7,12-Dihydroxy-3-oxocholan-24-oic acid

  • Molecular FormulaC24H38O5
  • Average mass406.556 Da
  • Monoisotopic mass406.271912 Da
  • ChemSpider ID140376

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(5β,7α,12α,17α)-7,12-Dihydroxy-3-oxocholan-24-oic acid [ACD/IUPAC Name]
(5β,7α,12α,17α)-7,12-Dihydroxy-3-oxocholan-24-säure [German] [ACD/IUPAC Name]
Acide (5β,7α,12α,17α)-7,12-dihydroxy-3-oxocholan-24-oïque [French] [ACD/IUPAC Name]
Cholan-24-oic acid, 7,12-dihydroxy-3-oxo-, (5β,7α,12α,17α)- [ACD/Index Name]
3-dehydrocholic acid
3-Oxo-7a,12a-dihydroxy-5b-cholanic acid
7,12-Dihydroxy-3-oxocholanic acid
7α,12α-Dihydroxy-3-oxo-cholanoic acid

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

Density: 1.2±0.1 g/cm3
Boiling Point: 583.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.7 mmHg at 25°C
Enthalpy of Vaporization: 100.1±6.0 kJ/mol
Flash Point: 320.4±26.6 °C
Index of Refraction: 1.550
Molar Refractivity: 109.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.21
ACD/LogD (pH 5.5): 1.44
ACD/BCF (pH 5.5): 4.67
ACD/KOC (pH 5.5): 61.36
ACD/LogD (pH 7.4): -0.35
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 95 Å2
Polarizability: 43.5±0.5 10-24cm3
Surface Tension: 49.0±3.0 dyne/cm
Molar Volume: 344.4±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) =  3.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  540.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.76E-014  (Modified Grain method)
    Subcooled liquid VP: 2.95E-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):  18.77
       log Kow used: 3.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1345.1 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 :   5.38E-015  atm-m3/mole
   Group Method:   1.07E-020  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.016E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.01  (KowWin est)
  Log Kaw used:  -12.658  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.668
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5831
   Biowin2 (Non-Linear Model)     :   0.0222
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5385  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5765  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5336
   Biowin6 (MITI Non-Linear Model):   0.0536
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6885
 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):  3.93E-010 Pa (2.95E-012 mm Hg)
  Log Koa (Koawin est  ): 15.668
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.63E+003 
       Octanol/air (Koa) model:  1.14E+003 
   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 =  61.1828 E-12 cm3/molecule-sec
      Half-Life =     0.175 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.098 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    :  64.46
      Log Koc:  1.809 

 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: 3.01 (estimated)

 Volatilization from Water:
    Henry LC:  5.38E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.194E+011  hours   (9.143E+009 days)
    Half-Life from Model Lake : 2.394E+012  hours   (9.974E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               5.78  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.65  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       0.0168          4.2          1000       
   Water     13.4            900          1000       
   Soil      86.3            1.8e+003     1000       
   Sediment  0.312           8.1e+003     0          
     Persistence Time: 1.67e+003 hr

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