ChemSpider 2D Image | Glycocholic acid | C26H43NO6

Glycocholic acid

  • Molecular FormulaC26H43NO6
  • Average mass465.623 Da
  • Monoisotopic mass465.309052 Da
  • ChemSpider ID9734
  • defined stereocentres - 11 of 11 defined stereocentres


More details:



Featured data source



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

({(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-Trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl}amino)acetic acid
({(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-Trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl}amino)essigsäure [German]
(Z)-N-[(3α,5β,7α,8ξ,12α,20R,24Z)-3,7,12,24-Tetrahydroxycholan-24-yliden]glycin [German] [ACD/IUPAC Name]
(Z)-N-[(3α,5β,7α,8ξ,12α,20R,24Z)-3,7,12,24-Tetrahydroxycholan-24-ylidene]glycine [ACD/IUPAC Name]
(Z)-N-[(3α,5β,7α,8ξ,12α,20R,24Z)-3,7,12,24-Tétrahydroxycholan-24-ylidène]glycine [French] [ACD/IUPAC Name]
207-494-9 [EINECS]
3a,7a,12a-Trihydroxy-5b-cholan-24-oylglycine
475-31-0 [RN]
Acide ({(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-diméthylhexadécahydro-1H-cyclopenta[a]phénanthrén-17-yl]pentanoyl}amino)acétique [French]
G59NX3I3RT
More...

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

CHEBI:17687 [DBID]
DXA [DBID]
LMST05030001 [DBID]
Prestwick_768 [DBID]
Prestwick0_000521 [DBID]
Prestwick1_000521 [DBID]
SPBio_002422 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 692.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.9 mmHg at 25°C
Enthalpy of Vaporization: 115.9±6.0 kJ/mol
Flash Point: 372.3±31.5 °C
Index of Refraction: 1.560
Molar Refractivity: 124.1±0.3 cm3
#H bond acceptors: 7
#H bond donors: 5
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 1.49
ACD/LogD (pH 5.5): -0.97
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.35
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 127 Å2
Polarizability: 49.2±0.5 10-24cm3
Surface Tension: 52.8±3.0 dyne/cm
Molar Volume: 383.8±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) =  2.41
    Log Kow (Exper. database match) =  1.65
       Exper. Ref:  Roda,A et al. (1990)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  664.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  289.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.94E-018  (Modified Grain method)
    MP  (exp database):  166.5 deg C
    Subcooled liquid VP: 5.56E-017 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):  46.25
       log Kow used: 1.65 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  3.3 mg/L (20 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  36289 mg/L
    Wat Sol (Exper. database match) =  3.30
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.43E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.570E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.65  (exp database)
  Log Kaw used:  -15.853  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.503
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9170
   Biowin2 (Non-Linear Model)     :   0.4105
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5362  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8484  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5898
   Biowin6 (MITI Non-Linear Model):   0.0385
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6663
 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):  7.41E-015 Pa (5.56E-017 mm Hg)
  Log Koa (Koawin est  ): 17.503
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.05E+008 
       Octanol/air (Koa) model:  7.82E+004 
   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 =  73.2338 E-12 cm3/molecule-sec
      Half-Life =     0.146 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.753 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    :  1344
      Log Koc:  3.129 

 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: 1.65 (expkow database)

 Volatilization from Water:
    Henry LC:  3.43E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.683E+014  hours   (1.535E+013 days)
    Half-Life from Model Lake : 4.018E+015  hours   (1.674E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.03  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.93  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       0.034           3.51         1000       
   Water     31.1            900          1000       
   Soil      68.8            1.8e+003     1000       
   Sediment  0.0864          8.1e+003     0          
     Persistence Time: 1.13e+003 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form