ChemSpider 2D Image | Methyl N-[(5beta)-3,24-dioxocholan-24-yl]glycinate | C27H43NO4

Methyl N-[(5β)-3,24-dioxocholan-24-yl]glycinate

  • Molecular FormulaC27H43NO4
  • Average mass445.635 Da
  • Monoisotopic mass445.319214 Da
  • ChemSpider ID19984076
  • defined stereocentres - 8 of 8 defined stereocentres


More details:






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

Glycine, N-((5β)-3,24-dioxocholan-24-yl)-, methyl ester
Glycine, N-[(5β)-3,24-dioxocholan-24-yl]-, methyl ester [ACD/Index Name]
Methyl N-[(5β)-3,24-dioxocholan-24-yl]glycinate [ACD/IUPAC Name]
Methyl-N-[(5β)-3,24-dioxocholan-24-yl]glycinat [German] [ACD/IUPAC Name]
N-[(5β)-3,24-Dioxocholan-24-yl]glycinate de méthyle [French] [ACD/IUPAC Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 575.1±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.1±3.0 kJ/mol
Flash Point: 301.6±21.8 °C
Index of Refraction: 1.511
Molar Refractivity: 124.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.34
ACD/LogD (pH 5.5): 4.68
ACD/BCF (pH 5.5): 2141.86
ACD/KOC (pH 5.5): 8429.03
ACD/LogD (pH 7.4): 4.68
ACD/BCF (pH 7.4): 2141.86
ACD/KOC (pH 7.4): 8429.03
Polar Surface Area: 72 Å2
Polarizability: 49.3±0.5 10-24cm3
Surface Tension: 39.3±3.0 dyne/cm
Molar Volume: 414.7±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) =  4.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  554.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.51E-012  (Modified Grain method)
    Subcooled liquid VP: 1.1E-009 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):  0.09716
       log Kow used: 4.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.1839 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.57E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.325E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.93  (KowWin est)
  Log Kaw used:  -9.455  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.385
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5587
   Biowin2 (Non-Linear Model)     :   0.3898
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8536  (months      )
   Biowin4 (Primary Survey Model) :   3.3101  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4487
   Biowin6 (MITI Non-Linear Model):   0.0673
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9093
 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):  1.47E-007 Pa (1.1E-009 mm Hg)
  Log Koa (Koawin est  ): 14.385
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  20.5 
       Octanol/air (Koa) model:  59.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.6358 E-12 cm3/molecule-sec
      Half-Life =     0.203 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.438 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.606E+005
      Log Koc:  5.206 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.217E-001  L/mol-sec
  Kb Half-Life at pH 8:      36.181  days   
  Kb Half-Life at pH 7:       0.991  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.099 (BCF = 1255)
       log Kow used: 4.93 (estimated)

 Volatilization from Water:
    Henry LC:  8.57E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.442E+008  hours   (6.009E+006 days)
    Half-Life from Model Lake : 1.573E+009  hours   (6.556E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              75.36  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    74.70  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       0.028           4.88         1000       
   Water     7.24            1.44e+003    1000       
   Soil      73.8            2.88e+003    1000       
   Sediment  19              1.3e+004     0          
     Persistence Time: 2.93e+003 hr




                    

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