ChemSpider 2D Image | AMPA | C7H10N2O4

AMPA

  • Molecular FormulaC7H10N2O4
  • Average mass186.165 Da
  • Monoisotopic mass186.064056 Da
  • ChemSpider ID1184

More details:






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

2-Amino-3-(5-methyl-3-oxo-2,3-dihydro-1,2-oxazol-4-yl)propanoic acid
2-ammonio-3-(3-hydroxy-5-methyl-1,2-oxazol-4-yl)propanoate
3-(5-Methyl-3-oxo-2,3-dihydro-1,2-oxazol-4-yl)alanin
3-(5-Methyl-3-oxo-2,3-dihydro-1,2-oxazol-4-yl)alanin [German] [ACD/IUPAC Name]
3-(5-Methyl-3-oxo-2,3-dihydro-1,2-oxazol-4-yl)alanine [ACD/IUPAC Name]
3-(5-Méthyl-3-oxo-2,3-dihydro-1,2-oxazol-4-yl)alanine
3-(5-Méthyl-3-oxo-2,3-dihydro-1,2-oxazol-4-yl)alanine [French] [ACD/IUPAC Name]
4-Isoxazolepropanoic acid, α-amino-2,3-dihydro-5-methyl-3-oxo- [ACD/Index Name]
77521-29-0 [RN]
More...

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

A6816_SIGMA [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      Harmful/Irritant/Store at -20??C SynQuest 78833
      Harmful/Irritant/Store at -20?C SynQuest 4H57-1-14
      Harmful/Irritant/Store at -20°C SynQuest 4H57-1-14, 78833
    • Bio Activity:

      Glutamate (Ionotropic) Receptors Tocris Bioscience 169
      Ion Channels Tocris Bioscience 169
      Ligand-gated Ion Channels Tocris Bioscience 169
      Prototypical and defining agonist for the AMPA subgroup of ionotropic glutamate receptors. Active enantiomer (S)-AMPA (Cat. No. 0254), inactive enantiomer (R)-AMPA (Cat. No. 0253) and hydrobromide sal t (RS)-AMPA hydrobromide (Cat. No. 1074) also available. Tocris Bioscience 0169
      Prototypical and defining agonist for the AMPA subgroup of ionotropic glutamate receptors. Active enantiomer (S)-AMPA (Cat. No. 0254), inactive enantiomer (R)-AMPA (Cat. No. 0253) and hydrobromide salt (RS)-AMPA hydrobromide (Cat. No. 1074) also available. Tocris Bioscience 169
      Prototypical and defining agonist for the AMPA subgroup of ionotropic glutamate receptors. Active Enantiomer, Inactive Enantiomer and Hydrobromide Salt also available. Tocris Bioscience 169
      Selective AMPA agonist Tocris Bioscience 0169, 169

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

Density: 1.5±0.1 g/cm3
Boiling Point: 425.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.7±3.0 kJ/mol
Flash Point: 211.2±28.7 °C
Index of Refraction: 1.579
Molar Refractivity: 42.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.44
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): -2.99
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 110 Å2
Polarizability: 16.9±0.5 10-24cm3
Surface Tension: 71.5±3.0 dyne/cm
Molar Volume: 128.2±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) =  -3.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  437.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  297.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.02E-010  (Modified Grain method)
    Subcooled liquid VP: 9.95E-007 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):  2.157e+004
       log Kow used: -3.52 (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 :   4.96E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.024E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.52  (KowWin est)
  Log Kaw used:  -13.693  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.173
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8854
   Biowin2 (Non-Linear Model)     :   0.8927
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1768  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0080  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3719
   Biowin6 (MITI Non-Linear Model):   0.1612
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9807
 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):  0.000133 Pa (9.95E-007 mm Hg)
  Log Koa (Koawin est  ): 10.173
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0226 
       Octanol/air (Koa) model:  0.00366 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.45 
       Mackay model           :  0.644 
       Octanol/air (Koa) model:  0.226 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  83.4486 E-12 cm3/molecule-sec
      Half-Life =     0.128 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.538 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.547 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  13.73
      Log Koc:  1.138 

 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: -3.52 (estimated)

 Volatilization from Water:
    Henry LC:  4.96E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.611E+012  hours   (6.711E+010 days)
    Half-Life from Model Lake : 1.757E+013  hours   (7.321E+011 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       3.5e-008        1.68         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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