ChemSpider 2D Image | (3alpha,5beta,7alpha,8xi,9xi,14xi,20S)-24-Hydroxy-24-oxocholane-3,7-dicarboxylic acid | C26H40O6

(3α,5β,7α,8ξ,9ξ,14ξ,20S)-24-Hydroxy-24-oxocholane-3,7-dicarboxylic acid

  • Molecular FormulaC26H40O6
  • Average mass448.592 Da
  • Monoisotopic mass448.282501 Da
  • ChemSpider ID2035236

  • defined stereocentres - 7 of 10 defined stereocentres

More details:

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

(3α,5β,7α,8ξ,9ξ,14ξ,20S)-24-Hydroxy-24-oxocholan-3,7-dicarbonsäure [German] [ACD/IUPAC Name]
(3α,5β,7α,8ξ,9ξ,14ξ,20S)-24-Hydroxy-24-oxocholane-3,7-dicarboxylic acid [ACD/IUPAC Name]
Acide (3α,5β,7α,8ξ,9ξ,14ξ,20S)-24-hydroxy-24-oxocholane-3,7-dicarboxylique [French] [ACD/IUPAC Name]
Cholane-3,7-dicarboxylic acid, 24-hydroxy-24-oxo-, (3α,5β,7α,8ξ,9ξ,14ξ,20S)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 633.5±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.0 mmHg at 25°C
Enthalpy of Vaporization: 102.2±6.0 kJ/mol
Flash Point: 350.9±21.1 °C
Index of Refraction: 1.540
Molar Refractivity: 118.7±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.53
ACD/LogD (pH 5.5): 2.35
ACD/BCF (pH 5.5): 8.98
ACD/KOC (pH 5.5): 32.30
ACD/LogD (pH 7.4): -0.86
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 112 Å2
Polarizability: 47.0±0.5 10-24cm3
Surface Tension: 48.1±3.0 dyne/cm
Molar Volume: 378.4±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) =  5.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  593.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  256.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.22E-013  (Modified Grain method)
    Subcooled liquid VP: 1.08E-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):  0.07576
       log Kow used: 5.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.057675 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 :   5.83E-016  atm-m3/mole
   Group Method:   1.02E-018  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.509E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.50  (KowWin est)
  Log Kaw used:  -13.623  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.123
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3842
   Biowin2 (Non-Linear Model)     :   0.0076
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8774  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0503  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3506
   Biowin6 (MITI Non-Linear Model):   0.0119
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3086
 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):  1.44E-008 Pa (1.08E-010 mm Hg)
  Log Koa (Koawin est  ): 19.123
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  208 
       Octanol/air (Koa) model:  3.26E+006 
   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 =  37.4122 E-12 cm3/molecule-sec
      Half-Life =     0.286 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.431 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    :  6.923E+006
      Log Koc:  6.840 

 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: 5.50 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-018 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.216E+015  hours   (5.066E+013 days)
    Half-Life from Model Lake : 1.326E+016  hours   (5.526E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              88.28  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.54  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       1.86e-007       6.86         1000       
   Water     9.3             360          1000       
   Soil      61.2            720          1000       
   Sediment  29.5            3.24e+003    0          
     Persistence Time: 1.08e+003 hr

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