ChemSpider 2D Image | ATPA | C10H16N2O4

ATPA

  • Molecular FormulaC10H16N2O4
  • Average mass228.245 Da
  • Monoisotopic mass228.111008 Da
  • ChemSpider ID2165

More details:

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

(RS)-2-Amino-3-(3-hydroxy-5-tert-butylisoxazol-4-yl)propanoic acid
140158-50-5 [RN]
2-Amino-3-[3-hydroxy-5-tert-butylisoxazol-4-yl]propanoic acid
2-Ammonio-3-(5-tert-butyl-3-hydroxy-1,2-oxazol-4-yl)propanoate
2-Ammonio-3-[5-(2-methyl-2-propanyl)-3-oxo-2,3-dihydro-1,2-oxazol-4-yl]propanoat [German] [ACD/IUPAC Name]
2-Ammonio-3-[5-(2-methyl-2-propanyl)-3-oxo-2,3-dihydro-1,2-oxazol-4-yl]propanoate [ACD/IUPAC Name]
2-Ammonio-3-[5-(2-méthyl-2-propanyl)-3-oxo-2,3-dihydro-1,2-oxazol-4-yl]propanoate [French] [ACD/IUPAC Name]
3-(5-tert-Butyl-3-hydroxy-1,2-oxazol-4-yl)alanine
3-(5-tert-Butyl-3-oxo-2,3-dihydro-1,2-oxazol-4-yl)alanine
4-Isoxazoleethanaminium, α-carboxy-5-(1,1-dimethylethyl)-2,3-dihydro-3-oxo-, inner salt [ACD/Index Name]
More...

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

A263_SIGMA [DBID]
C13733 [DBID]
EU-0100139 [DBID]
UN2811 [DBID]
  • Experimental Physico-chemical Properties

    • Experimental Solubility:

      Soluble to 10 mM in water and to 100 mM in 1eq. NaOH Tocris Bioscience 1107
      Soluble to 10 mM in water with gentle warming and to 20 mM in 1eq. NaOH with gentle warming Tocris Bioscience 1107
  • Miscellaneous

    • Bio Activity:

      A selective and potent GluR5 kainate receptor agonist (Ki = 4.3 nM), inactive at GluR6 (Ki > 1 mM) and only weakly active at AMPA receptors (GluR1-4) and the kainate receptors KA-2 and GluR7 (Ki value s of 6 - 14 ?M). Also available as part of the Kainate Receptor Tocriset™. Tocris Bioscience 1107
      A selective and potent GluR5 kainate receptor agonist (Ki = 4.3 nM), inactive at GluR6 (Ki > 1 mM) and only weakly active at AMPA receptors (GluR1-4) and the kainate receptors KA-2 and GluR7 (Ki values of 6 - 14 ?M). Also available as part of the Kainate Receptor Tocriset?. Tocris Bioscience 1107
      A selective and potent GluR5 kainate receptor agonist (Ki = 4.3 nM), inactive at GluR6 (Ki > 1 mM) and only weakly active at AMPA receptors (GluR1-4) and the kainate receptors KA-2 and GluR7 (Ki values of 6 - 14 muM). Also available as part of the Kainate Receptor Tocriset?. Tocris Bioscience 1107
      Glutamate (Ionotropic) Receptors Tocris Bioscience 1107
      Ion Channels Tocris Bioscience 1107
      Ligand-gated Ion Channels Tocris Bioscience 1107
      Selective, potent GluR5 agonist Tocris Bioscience 1107

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.63
ACD/LogD (pH 5.5): -1.85
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.87
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 106 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -2.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  560.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.61E-012  (Modified Grain method)
    Subcooled liquid VP: 7.81E-010 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):  8.742e+004
       log Kow used: -2.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6756e+005 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 :   1.08E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.246E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.07  (KowWin est)
  Log Kaw used:  -20.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.285
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5272
   Biowin2 (Non-Linear Model)     :   0.2097
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8450  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7491  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2696
   Biowin6 (MITI Non-Linear Model):   0.1283
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1277
 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):  1.04E-007 Pa (7.81E-010 mm Hg)
  Log Koa (Koawin est  ): 18.285
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  28.8 
       Octanol/air (Koa) model:  4.73E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  62.8144 E-12 cm3/molecule-sec
      Half-Life =     0.170 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.043 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  60.5
      Log Koc:  1.782 

 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: -2.07 (estimated)

 Volatilization from Water:
    Henry LC:  1.08E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.208E+018  hours   (3.42E+017 days)
    Half-Life from Model Lake : 8.955E+019  hours   (3.731E+018 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       4.65e-012       3.5          1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

Click to predict properties on the Chemicalize site


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