ChemSpider 2D Image | ala-gln-asp | C12H20N4O7


  • Molecular FormulaC12H20N4O7
  • Average mass332.310 Da
  • Monoisotopic mass332.133209 Da
  • ChemSpider ID16568530

More details:

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

Acide alanylglutaminylaspartique [French] [ACD/IUPAC Name]
Alanylglutaminylasparaginsäure [German] [ACD/IUPAC Name]
Alanylglutaminylaspartic acid [ACD/IUPAC Name]
Aspartic acid, alanylglutaminyl- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 782.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.9 mmHg at 25°C
Enthalpy of Vaporization: 123.8±6.0 kJ/mol
Flash Point: 427.1±32.9 °C
Index of Refraction: 1.556
Molar Refractivity: 75.0±0.3 cm3
#H bond acceptors: 11
#H bond donors: 8
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: -1.91
ACD/LogD (pH 5.5): -5.38
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.81
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 202 Å2
Polarizability: 29.7±0.5 10-24cm3
Surface Tension: 69.8±3.0 dyne/cm
Molar Volume: 233.3±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) =  -4.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  718.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  338.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.4E-017  (Modified Grain method)
    Subcooled liquid VP: 5.19E-014 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):  1e+006
       log Kow used: -4.51 (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:
       Aliphatic Amines-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.77E-028  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.122E-024 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.51  (KowWin est)
  Log Kaw used:  -25.946  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.436
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.5190
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0558  (weeks       )
   Biowin4 (Primary Survey Model) :   4.7990  (hours       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4956
   Biowin6 (MITI Non-Linear Model):   0.1951
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8159
 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):  6.92E-012 Pa (5.19E-014 mm Hg)
  Log Koa (Koawin est  ): 21.436
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.34E+005 
       Octanol/air (Koa) model:  6.7E+008 
   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 =  79.7064 E-12 cm3/molecule-sec
      Half-Life =     0.134 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.610 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    :  302.9
      Log Koc:  2.481 

 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: -4.51 (estimated)

 Volatilization from Water:
    Henry LC:  2.77E-028 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.853E+024  hours   (1.605E+023 days)
    Half-Life from Model Lake : 4.203E+025  hours   (1.751E+024 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       3.3e-013        3.22         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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