ChemSpider 2D Image | dehydrolithocholic acid | C24H38O3

dehydrolithocholic acid

  • Molecular FormulaC24H38O3
  • Average mass374.557 Da
  • Monoisotopic mass374.282104 Da
  • ChemSpider ID4446994

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(5β)-3-oxo-cholan-24-oic acid
(5β)-3-Oxocholan-24-oic acid [ACD/IUPAC Name]
(5β)-3-Oxocholan-24-säure [German] [ACD/IUPAC Name]
1553-56-6 [RN]
Acide (5β)-3-oxocholan-24-oïque [French] [ACD/IUPAC Name]
Cholan-24-oic acid, 3-oxo-, (5β)- [ACD/Index Name]
Cholan-24-oic acid,3-oxo-, (5b)-
dehydrolithocholic acid
(4R)-4-[(1R,3aS,3bR,5aR,9aS,9bS,11aR)-9a,11a-dimethyl-7-oxo-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoic acid
(4R)-4-[(5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

96JBM35FXF [DBID]
C6271_SIGMA [DBID]
CHEBI:17639 [DBID]
LMST04010127 [DBID]
UNII:96JBM35FXF [DBID]
UNII-96JBM35FXF [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 509.3±23.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.8 mmHg at 25°C
    Enthalpy of Vaporization: 85.4±6.0 kJ/mol
    Flash Point: 275.9±19.1 °C
    Index of Refraction: 1.520
    Molar Refractivity: 106.6±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 6.13
    ACD/LogD (pH 5.5): 4.37
    ACD/BCF (pH 5.5): 786.89
    ACD/KOC (pH 5.5): 2416.58
    ACD/LogD (pH 7.4): 2.57
    ACD/BCF (pH 7.4): 12.57
    ACD/KOC (pH 7.4): 38.61
    Polar Surface Area: 54 Å2
    Polarizability: 42.3±0.5 10-24cm3
    Surface Tension: 40.0±3.0 dyne/cm
    Molar Volume: 350.4±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) =  5.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  468.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.61E-009  (Modified Grain method)
    Subcooled liquid VP: 1.72E-007 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):  0.155
       log Kow used: 5.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9321 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 :   4.03E-009  atm-m3/mole
   Group Method:   2.94E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.299E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.68  (KowWin est)
  Log Kaw used:  -6.783  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.463
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2809
   Biowin2 (Non-Linear Model)     :   0.0038
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2893  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3638  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3211
   Biowin6 (MITI Non-Linear Model):   0.0383
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2730
 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):  2.29E-005 Pa (1.72E-007 mm Hg)
  Log Koa (Koawin est  ): 12.463
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.131 
       Octanol/air (Koa) model:  0.713 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.825 
       Mackay model           :  0.913 
       Octanol/air (Koa) model:  0.983 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.1837 E-12 cm3/molecule-sec
      Half-Life =     0.248 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.972 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.869 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.546E+004
      Log Koc:  4.406 

 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: 5.68 (estimated)

 Volatilization from Water:
    Henry LC:  2.94E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.854E+007  hours   (1.606E+006 days)
    Half-Life from Model Lake : 4.205E+008  hours   (1.752E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              90.17  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.41  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       0.00103         5.94         1000       
   Water     4.55            900          1000       
   Soil      55              1.8e+003     1000       
   Sediment  40.4            8.1e+003     0          
     Persistence Time: 2.97e+003 hr

    Click to predict properties on the Chemicalize site


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