ChemSpider 2D Image | Glycochenodeoxycholic acid | C26H43NO5

Glycochenodeoxycholic acid

  • Molecular FormulaC26H43NO5
  • Average mass449.623 Da
  • Monoisotopic mass449.314117 Da
  • ChemSpider ID12027
  • defined stereocentres - 10 of 10 defined stereocentres


More details:






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

(Z)-N-[(3α,5β,7α,8ξ,20R,24Z)-3,7,24-Trihydroxycholan-24-yliden]glycin [German] [ACD/IUPAC Name]
(Z)-N-[(3α,5β,7α,8ξ,20R,24Z)-3,7,24-Trihydroxycholan-24-ylidene]glycine [ACD/IUPAC Name]
(Z)-N-[(3α,5β,7α,8ξ,20R,24Z)-3,7,24-Trihydroxycholan-24-ylidène]glycine [French] [ACD/IUPAC Name]
451ZNJ667Y
Glycine, N-((3α,5β,7α)-3,7-dihydroxy-24-oxocholan-24-yl)-
Glycine, N-[(3α,5β,7α)-3,7-dihydroxy-24-oxocholan-24-yl]- [ACD/Index Name]
Glycine, N-[(3α,5β,7α,8ξ,20R,24Z)-3,7,24-trihydroxycholan-24-ylidene]-, (Z)- [ACD/Index Name]
Glycochenodeoxycholic acid [Wiki]
N-(3a,7a-dihydroxy-5b-cholan-24-oyl)-Glycine
N-[(3α,5β,7α)-3,7-Dihydroxy-24-oxocholan-24-yl]glycin [German] [ACD/IUPAC Name]
More...

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

C05466 [DBID]
CHEBI:36274 [DBID]
NCI60_028901 [DBID]
  • Miscellaneous
    • Safety:

      P261; P262 Biosynth G-5220
    • Chemical Class:

      A bile acid glycine conjugate having 3<stereo>alpha</stereo>,7<stereo>alpha</stereo>-dihydroxy-5<stereo>beta</stereo>-cholan-24-oyl as the bile acid component. ChEBI CHEBI:36274

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 655.6±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.5 mmHg at 25°C
Enthalpy of Vaporization: 110.5±6.0 kJ/mol
Flash Point: 350.3±27.3 °C
Index of Refraction: 1.546
Molar Refractivity: 122.5±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.53
ACD/LogD (pH 5.5): 0.15
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.79
ACD/LogD (pH 7.4): -1.22
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 107 Å2
Polarizability: 48.6±0.5 10-24cm3
Surface Tension: 48.3±3.0 dyne/cm
Molar Volume: 386.8±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) =  3.95
    Log Kow (Exper. database match) =  2.12
       Exper. Ref:  Roda,A et al. (1990)
    Log Kow (Exper. database match) =  2.02
       Exper. Ref:  Roda,A et al. (1990)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  627.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  272.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.36E-018  (Modified Grain method)
    Subcooled liquid VP: 4.4E-015 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):  28.21
       log Kow used: 2.02 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  3.15 mg/L (20 deg C)
        Exper. Ref:  RODA,A ET AL. (1990)
     Water Sol (Exper. database match) =  1.35 mg/L (20 deg C)
        Exper. Ref:  RODA,A ET AL. (1990)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1383.7 mg/L
    Wat Sol (Exper. database match) =  3.15
       Exper. Ref:  RODA,A ET AL. (1990)
    Wat Sol (Exper. database match) =  1.35
       Exper. Ref:  RODA,A ET AL. (1990)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.38E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.753E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.02  (exp database)
  Log Kaw used:  -14.416  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.436
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7659
   Biowin2 (Non-Linear Model)     :   0.2223
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4116  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7420  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4835
   Biowin6 (MITI Non-Linear Model):   0.0325
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9585
 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):  5.87E-013 Pa (4.4E-015 mm Hg)
  Log Koa (Koawin est  ): 16.436
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.11E+006 
       Octanol/air (Koa) model:  6.7E+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 =  64.2342 E-12 cm3/molecule-sec
      Half-Life =     0.167 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.998 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    :  803.3
      Log Koc:  2.905 

 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: 2.02 (expkow database)

 Volatilization from Water:
    Henry LC:  9.38E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.324E+013  hours   (5.515E+011 days)
    Half-Life from Model Lake : 1.444E+014  hours   (6.016E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.26  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.17  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       0.114           4            1000       
   Water     26.5            900          1000       
   Soil      73.3            1.8e+003     1000       
   Sediment  0.105           8.1e+003     0          
     Persistence Time: 1.04e+003 hr




                    

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