ChemSpider 2D Image | Glycohyodeoxycholic acid | C26H43NO5

Glycohyodeoxycholic acid

  • Molecular FormulaC26H43NO5
  • Average mass449.623 Da
  • Monoisotopic mass449.314117 Da
  • ChemSpider ID102648
  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

13042-33-6 [RN]
Glycine, N-[(3α,5β,6α)-3,6-dihydroxy-24-oxocholan-24-yl]- [ACD/Index Name]
Glycohyodeoxycholic acid
N-[(3α,5β,6α)-3,6-Dihydroxy-24-oxocholan-24-yl]glycin [German] [ACD/IUPAC Name]
N-[(3α,5β,6α)-3,6-Dihydroxy-24-oxocholan-24-yl]glycine [ACD/IUPAC Name]
N-[(3α,5β,6α)-3,6-Dihydroxy-24-oxocholan-24-yl]glycine [French] [ACD/IUPAC Name]
[(4R)-4-[(1R,3aS,3bS,5S,5aR,7R,9aR,9bS,11aR)-5,7-dihydroxy-9a,11a-dimethyl-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanamido]acetic acid
2-((R)-4-((3R,5R,6S,8S,9S,10R,13R,14S,17R)-3,6-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)acetic acid
2-((R)-4-((3R,5R,6S,8S,9S,10R,13R,14S,17R)-3,6-dihydroxy-10,13-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)acetic acid
2-[(4R)-4-[(1R,3aS,3bS,5S,5aR,7R,9aR,9bS,11aR)-5,7-dihydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanamido]acetic acid

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

    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: 3.88
    ACD/LogD (pH 5.5): 0.20
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.97
    ACD/LogD (pH 7.4): -1.17
    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) =  2.15
           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):  21.85
           log Kow used: 2.15 (expkow database)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1383.7 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 :   9.38E-017  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.264E-019 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.15  (exp database)
      Log Kaw used:  -14.416  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  16.566
          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  ): 16.566
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  5.11E+006 
           Octanol/air (Koa) model:  9.04E+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 =  64.2343 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: 2.15 (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:               2.41  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     2.31  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       0.109           4            1000       
       Water     24.2            900          1000       
       Soil      75.5            1.8e+003     1000       
       Sediment  0.113           8.1e+003     0          
         Persistence Time: 1.09e+003 hr

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