ChemSpider 2D Image | Quisqualic acid | C5H7N3O5

Quisqualic acid

  • Molecular FormulaC5H7N3O5
  • Average mass189.126 Da
  • Monoisotopic mass189.038574 Da
  • ChemSpider ID1172

More details:






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

3-(3,5-Dioxo-1,2,4-oxadiazolidin-2-yl)alanin [German] [ACD/IUPAC Name]
3-(3,5-Dioxo-1,2,4-oxadiazolidin-2-yl)alanine [ACD/IUPAC Name]
3-(3,5-Dioxo-1,2,4-oxadiazolidin-2-yl)alanine [French] [ACD/IUPAC Name]
Alanine, 3-(3,5-dioxo-1,2,4-oxadiazolidin-2-yl)- [ACD/Index Name]
Quisqualic acid [Wiki]
(+)-Quisqualic acid
(2R)-2-amino-3-(3,5-dioxo-1,2,4-oxadiazolidin-2-yl)propanoic acid
(L)-(+)-&α
2-amino-3-(3-hydroxy-5-oxo-2,5-dihydro-1,2,4-oxadiazol-2-yl)propanoic acid
2-azaniumyl-3-(3,5-dioxo-1,2,4-oxadiazolidin-2-yl)propanoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

8OC22C1B99 [DBID]
CHEMBL168279 [DBID]
EU-0101039 [DBID]
Q2128_SIGMA [DBID]

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

    Density: 1.7±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.571
    Molar Refractivity: 37.0±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 4
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: -1.86
    ACD/LogD (pH 5.5): -4.03
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -4.05
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 122 Å2
    Polarizability: 14.7±0.5 10-24cm3
    Surface Tension: 79.0±3.0 dyne/cm
    Molar Volume: 112.6±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) =  -3.11
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  498.31  (Adapted Stein & Brown method)
        Melting Pt (deg C):  306.71  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.12E-011  (Modified Grain method)
        Subcooled liquid VP: 3.03E-008 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):  9352
           log Kow used: -3.11 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  21122 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines-acid
           Imides-acid
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.09E-015  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  5.641E-016 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -3.11  (KowWin est)
      Log Kaw used:  -13.068  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  9.958
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8840
       Biowin2 (Non-Linear Model)     :   0.8886
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   3.1703  (weeks       )
       Biowin4 (Primary Survey Model) :   4.0037  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3627
       Biowin6 (MITI Non-Linear Model):   0.1475
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  1.0603
     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):  4.04E-006 Pa (3.03E-008 mm Hg)
      Log Koa (Koawin est  ): 9.958
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.743 
           Octanol/air (Koa) model:  0.00223 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.964 
           Mackay model           :  0.983 
           Octanol/air (Koa) model:  0.151 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  46.5739 E-12 cm3/molecule-sec
          Half-Life =     0.230 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     2.756 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.974 (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: -3.11 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.09E-015 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 3.853E+011  hours   (1.605E+010 days)
        Half-Life from Model Lake : 4.203E+012  hours   (1.751E+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       3.47e-006       5.51         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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