ChemSpider 2D Image | N-Acetylglycyl-L-aspartic acid | C8H12N2O6

N-Acetylglycyl-L-aspartic acid

  • Molecular FormulaC8H12N2O6
  • Average mass232.191 Da
  • Monoisotopic mass232.069534 Da
  • ChemSpider ID1307473

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

Acide N-acétylglycyl-L-aspartique [French] [ACD/IUPAC Name]
L-Aspartic acid, N-acetylglycyl- [ACD/Index Name]
N-Acetylglycyl-L-asparaginsäure [German] [ACD/IUPAC Name]
N-Acetylglycyl-L-aspartic acid [ACD/IUPAC Name]
(2S)-2-(2-ACETAMIDOACETAMIDO)BUTANEDIOIC ACID
(2S)-2-[(2-ACETAMIDOACETYL)AMINO]BUTANEDIOIC ACID

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 605.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.7 mmHg at 25°C
    Enthalpy of Vaporization: 98.3±6.0 kJ/mol
    Flash Point: 319.9±31.5 °C
    Index of Refraction: 1.522
    Molar Refractivity: 49.4±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 4
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: -1.25
    ACD/LogD (pH 5.5): -4.94
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -6.03
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 133 Å2
    Polarizability: 19.6±0.5 10-24cm3
    Surface Tension: 63.4±3.0 dyne/cm
    Molar Volume: 162.1±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) =  -2.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  522.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.65E-011  (Modified Grain method)
    Subcooled liquid VP: 7.45E-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):  3.339e+005
       log Kow used: -2.77 (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 :   3.79E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.170E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.77  (KowWin est)
  Log Kaw used:  -16.810  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.040
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2027
   Biowin2 (Non-Linear Model)     :   0.9983
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3068  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.6947  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6855
   Biowin6 (MITI Non-Linear Model):   0.6552
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1196
 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):  9.93E-007 Pa (7.45E-009 mm Hg)
  Log Koa (Koawin est  ): 14.040
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.02 
       Octanol/air (Koa) model:  26.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.2132 E-12 cm3/molecule-sec
      Half-Life =     0.461 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.529 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (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: -2.77 (estimated)

 Volatilization from Water:
    Henry LC:  3.79E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.354E+015  hours   (9.808E+013 days)
    Half-Life from Model Lake : 2.568E+016  hours   (1.07E+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       2.35e-009       11.1         1000       
   Water     34.5            208          1000       
   Soil      65.5            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 387 hr

    Click to predict properties on the Chemicalize site


    Advertisement