ChemSpider 2D Image | N-Acetylaspartylglutamic acid | C11H16N2O8

N-Acetylaspartylglutamic acid

  • Molecular FormulaC11H16N2O8
  • Average mass304.253 Da
  • Monoisotopic mass304.090668 Da
  • ChemSpider ID164080
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

1W8M12WXYL
3106-85-2 [RN]
5595
acide isospaglumique [French] [INN]
Acide N-acétyl-L-α-aspartyl-L-glutamique [French] [ACD/IUPAC Name]
ácido isospaglúmico [Spanish] [INN]
acidum isospaglumicum [Latin] [INN]
borohydride
glutamic acid, N-acetylaspartyl-
isospaglumic acid [INN]
More...

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

DivK1c_000662 [DBID]
KBio1_000662 [DBID]
KBio2_000879 [DBID]
KBio2_003447 [DBID]
KBio2_006015 [DBID]
KBio3_001598 [DBID]
KBioGR_001565 [DBID]
KBioSS_000879 [DBID]
NCGC00016651-01 [DBID]
NCGC00024569-01 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      GHS07 Biosynth W-202283
      H315; H319; H335 Biosynth W-202283
      P261; P305+P351+P338 Biosynth W-202283
      Warning Biosynth W-202283
    • Chemical Class:

      A dipeptide composed of <element>N</element>-acetyl-<stereo>L</stereo>-aspartic acid and <stereo>L</stereo>-glutamic acid joined by a peptide linkage. ChEBI CHEBI:73688
    • Drug Status:

      INN Microsource [01503630]
    • Compound Source:

      brain tissue Microsource [01503630]
    • Bio Activity:

      7-TM Receptors Tocris Bioscience 391
      Glutamate (Metabotropic) Group II Receptors Tocris Bioscience 391
      Glutamate (Metabotropic) Receptors Tocris Bioscience 391
      Selective mGlu3 agonist Tocris Bioscience 0391, 391
      The most abundant peptide neurotransmitter in the mammalian CNS. A weak activator of NMDA receptors, and a highly selective agonist for mGlu3 receptors. Neuroprotective under non-hydrolysing condition s in vivo. Tocris Bioscience 0391
      The most abundant peptide neurotransmitter in the mammalian CNS. A weak activator of NMDA receptors, and a highly selective agonist for mGlu3 receptors. Neuroprotective under non-hydrolysing conditions in vivo. Tocris Bioscience 391

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

Density: 1.5±0.1 g/cm3
Boiling Point: 769.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.7 mmHg at 25°C
Enthalpy of Vaporization: 121.8±6.0 kJ/mol
Flash Point: 419.1±32.9 °C
Index of Refraction: 1.540
Molar Refractivity: 64.9±0.3 cm3
#H bond acceptors: 10
#H bond donors: 5
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: -1.96
ACD/LogD (pH 5.5): -6.60
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -7.51
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 170 Å2
Polarizability: 25.7±0.5 10-24cm3
Surface Tension: 69.2±3.0 dyne/cm
Molar Volume: 206.6±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) =  -2.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  620.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  269.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.33E-014  (Modified Grain method)
    Subcooled liquid VP: 2.08E-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):  9.487e+004
       log Kow used: -2.60 (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 :   4.97E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.827E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.60  (KowWin est)
  Log Kaw used:  -21.692  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.092
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2411
   Biowin2 (Non-Linear Model)     :   0.9975
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.5122  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.9763  (hours       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6510
   Biowin6 (MITI Non-Linear Model):   0.5065
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0727
 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):  2.77E-009 Pa (2.08E-011 mm Hg)
  Log Koa (Koawin est  ): 19.092
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.08E+003 
       Octanol/air (Koa) model:  3.03E+006 
   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 =  32.3437 E-12 cm3/molecule-sec
      Half-Life =     0.331 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.968 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    :  132.2
      Log Koc:  2.121 

 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: -2.60 (estimated)

 Volatilization from Water:
    Henry LC:  4.97E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.055E+020  hours   (8.562E+018 days)
    Half-Life from Model Lake : 2.242E+021  hours   (9.34E+019 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       1.4e-011        7.94         1000       
   Water     34.5            208          1000       
   Soil      65.5            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 387 hr




                    

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