ChemSpider 2D Image | MFCD00037790 | C13H15N3O5

MFCD00037790

  • Molecular FormulaC13H15N3O5
  • Average mass293.275 Da
  • Monoisotopic mass293.101166 Da
  • ChemSpider ID87375

More details:

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

31384-90-4 [RN]
Glycine, N-benzoylglycylglycyl- [ACD/Index Name]
Hippuryl-Gly-Gly
Hippuryl-Gly-Gly-OH
MFCD00037790
N-Benzoylglycylglycylglycin [German] [ACD/IUPAC Name]
N-Benzoylglycylglycylglycine [ACD/IUPAC Name]
N-Benzoylglycylglycylglycine [French] [ACD/IUPAC Name]
N-Benzoyl-Gly-Gly-Gly
[31384-90-4] [RN]
More...

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

H1763_SIGMA [DBID]
NSC 89186 [DBID]
NSC89186 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 788.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.9 mmHg at 25°C
    Enthalpy of Vaporization: 120.3±3.0 kJ/mol
    Flash Point: 430.6±31.5 °C
    Index of Refraction: 1.571
    Molar Refractivity: 71.9±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 4
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: -0.20
    ACD/LogD (pH 5.5): -2.83
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -4.07
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 125 Å2
    Polarizability: 28.5±0.5 10-24cm3
    Surface Tension: 59.3±3.0 dyne/cm
    Molar Volume: 218.8±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) =  -1.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  627.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  272.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.72E-014  (Modified Grain method)
    Subcooled liquid VP: 1.42E-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):  1.208e+004
       log Kow used: -1.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 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 :   5.06E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.689E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.48  (KowWin est)
  Log Kaw used:  -17.684  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.204
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4392
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7750  (weeks       )
   Biowin4 (Primary Survey Model) :   4.4314  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5900
   Biowin6 (MITI Non-Linear Model):   0.4355
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8618
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.89E-009 Pa (1.42E-011 mm Hg)
  Log Koa (Koawin est  ): 16.204
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.58E+003 
       Octanol/air (Koa) model:  3.93E+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 =  27.4136 E-12 cm3/molecule-sec
      Half-Life =     0.390 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.682 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    :  10
      Log Koc:  1.000 

 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: -1.48 (estimated)

 Volatilization from Water:
    Henry LC:  5.06E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.982E+016  hours   (8.256E+014 days)
    Half-Life from Model Lake : 2.162E+017  hours   (9.007E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       1.42e-007       9.36         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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