ChemSpider 2D Image | (3alpha,5beta,8xi,9xi,12alpha,14xi,20S)-24-Hydroxy-7,24-dioxocholane-3,12-dicarboxylic acid | C26H38O7

(3α,5β,8ξ,9ξ,12α,14ξ,20S)-24-Hydroxy-7,24-dioxocholane-3,12-dicarboxylic acid

  • Molecular FormulaC26H38O7
  • Average mass462.576 Da
  • Monoisotopic mass462.261749 Da
  • ChemSpider ID2035248

  • defined stereocentres - 7 of 10 defined stereocentres

More details:

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

(3α,5β,8ξ,9ξ,12α,14ξ,20S)-24-Hydroxy-7,24-dioxocholan-3,12-dicarbonsäure [German] [ACD/IUPAC Name]
(3α,5β,8ξ,9ξ,12α,14ξ,20S)-24-Hydroxy-7,24-dioxocholane-3,12-dicarboxylic acid [ACD/IUPAC Name]
Acide (3α,5β,8ξ,9ξ,12α,14ξ,20S)-24-hydroxy-7,24-dioxocholane-3,12-dicarboxylique [French] [ACD/IUPAC Name]
Cholane-3,12-dicarboxylic acid, 24-hydroxy-7,24-dioxo-, (3α,5β,8ξ,9ξ,12α,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: 669.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.4 mmHg at 25°C
Enthalpy of Vaporization: 107.3±6.0 kJ/mol
Flash Point: 372.9±28.0 °C
Index of Refraction: 1.547
Molar Refractivity: 118.8±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.41
ACD/LogD (pH 5.5): 0.78
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.90
ACD/LogD (pH 7.4): -2.29
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 129 Å2
Polarizability: 47.1±0.5 10-24cm3
Surface Tension: 51.0±3.0 dyne/cm
Molar Volume: 374.9±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) =  4.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  626.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  271.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.89E-014  (Modified Grain method)
    Subcooled liquid VP: 1.5E-011 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):  0.8706
       log Kow used: 4.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4515 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 :   2.23E-019  atm-m3/mole
   Group Method:   8.68E-023  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.021E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.16  (KowWin est)
  Log Kaw used:  -17.040  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.200
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3844
   Biowin2 (Non-Linear Model)     :   0.0039
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8240  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0079  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4070
   Biowin6 (MITI Non-Linear Model):   0.0144
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5805
 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):  2E-009 Pa (1.5E-011 mm Hg)
  Log Koa (Koawin est  ): 21.200
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.5E+003 
       Octanol/air (Koa) model:  3.89E+008 
   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 =  54.7273 E-12 cm3/molecule-sec
      Half-Life =     0.195 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.345 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    :  6.551E+005
      Log Koc:  5.816 

 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: 4.16 (estimated)

 Volatilization from Water:
    Henry LC:  8.68E-023 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.451E+019  hours   (6.045E+017 days)
    Half-Life from Model Lake : 1.583E+020  hours   (6.594E+018 days)

 Removal In Wastewater Treatment:
    Total removal:              37.86  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    37.48  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       1.67e-010       4.69         1000       
   Water     15.4            360          1000       
   Soil      81.8            720          1000       
   Sediment  2.79            3.24e+003    0          
     Persistence Time: 803 hr

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