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ChemSpider 2D Image | Quinolinic acid | C7H5NO4

Quinolinic acid

  • Molecular FormulaC7H5NO4
  • Average mass167.119 Da
  • Monoisotopic mass167.021851 Da
  • ChemSpider ID1037

More details:



Featured data source



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

2,3-Pyridindicarbonsäure [German] [ACD/IUPAC Name]
2,3-Pyridinedicarboxylic acid [ACD/Index Name] [ACD/IUPAC Name]
201-874-8 [EINECS]
89-00-9 [RN]
Acide 2,3-pyridinedicarboxylique [French] [ACD/IUPAC Name]
Pyridine-2,3-dicarboxylic acid
Quinolinic acid [Wiki]
T6NJ BVQ CVQ [WLN]
138946-42-6 [RN]
More...

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

F6F0HK1URN [DBID]
MFCD00006295 [DBID]
UNII-F6F0HK1URN [DBID]
US7967250 [DBID]
22690_FLUKA [DBID]
89-00-9 339155-13-4 [DBID]
AC-907/25014157 [DBID]
AI3-63017 [DBID]
AIDS020405 [DBID]
AIDS-020405 [DBID]
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  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Off-white Powder Novochemy [NC-45090]
    • Safety:

      20/21/22 Novochemy [NC-45090]
      20/21/36/37/39 Novochemy [NC-45090]
      26-37 Alfa Aesar A11414
      36/37/38 Alfa Aesar A11414
      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A11414
      GHS07 Biosynth Q-201654
      GHS07; GHS09 Novochemy [NC-45090]
      H315; H319; H335 Biosynth Q-201654
      H315-H319-H335 Alfa Aesar A11414
      H332; H403 Novochemy [NC-45090]
      IRRITANT Matrix Scientific 012643
      Irritant SynQuest 4H58-1-CQ
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy [NC-45090]
      P261; P280; P302+P352; P304+P340; P305+P351+P338; P312 Biosynth Q-201654
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A11414
      TBC SynQuest 4H58-1-CQ
      Warning Alfa Aesar A11414
      Warning Biosynth Q-201654
      Warning Novochemy [NC-45090]
      WARNING: Irreversible damage risk, protect skin/eyes/lungs. Alfa Aesar A11414
      Xi Abblis Chemicals AB1001981
      Xn Novochemy [NC-45090]
    • Chemical Class:

      A pyridinedicarboxylic acid that is pyridine substituted by carboxy groups at positions 2 and 3. It is a metabolite of tryptophan. ChEBI CHEBI:16675
    • Drug Status:

      experimental Microsource [01502102]
    • Compound Source:

      synthetic Microsource [01502102]
    • Bio Activity:

      Biochemicals & small molecules/Agonists & activators Hello Bio HB0544
      Endogenous NMDA agonist and transmitter candidate Tocris Bioscience 0225, 225
      Endogenous NMDA agonist and transmitter candidate. May distinguish between NMDA receptor subtypes. Tocris Bioscience 0225, 225
      Endogenous NMDA receptor agonist Hello Bio HB0544
      Endogenous NMDA receptor agonist. Shows no activation at GluN1 and GluN2C subunit containing receptors. Displays neurotoxin and pro-inflammatory properties. Hello Bio HB0544
      Glutamate (Ionotropic) Receptors Tocris Bioscience 225
      Ion Channels Tocris Bioscience 225
      Ion channels/Ligand-gated ion channel/Ionotropic glutamate receptors/NMDA Hello Bio HB0544
      Ligand-gated Ion Channels Tocris Bioscience 225
  • Gas Chromatography

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

Density: 1.6±0.1 g/cm3
Boiling Point: 425.0±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.6±3.0 kJ/mol
Flash Point: 210.9±24.6 °C
Index of Refraction: 1.628
Molar Refractivity: 38.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -1.44
ACD/LogD (pH 5.5): -3.35
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.08
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 87 Å2
Polarizability: 15.1±0.5 10-24cm3
Surface Tension: 83.6±3.0 dyne/cm
Molar Volume: 107.7±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) =  -0.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  356.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  141.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.94E-007  (Modified Grain method)
    MP  (exp database):  228.5 deg C
    Subcooled liquid VP: 9.1E-005 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):  7.997e+004
       log Kow used: -0.12 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1.1e+004 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20335 mg/L
    Wat Sol (Exper. database match) =  11000.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.86E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.633E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.12  (KowWin est)
  Log Kaw used:  -12.932  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.812
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8671
   Biowin2 (Non-Linear Model)     :   0.9790
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7914  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6034  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9601
   Biowin6 (MITI Non-Linear Model):   0.9235
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.7220
 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):  0.0121 Pa (9.1E-005 mm Hg)
  Log Koa (Koawin est  ): 12.812
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000247 
       Octanol/air (Koa) model:  1.59 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00885 
       Mackay model           :  0.0194 
       Octanol/air (Koa) model:  0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.0774 E-12 cm3/molecule-sec
      Half-Life =     9.928 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =   119.134 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0141 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  73.06
      Log Koc:  1.864 

 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: -0.12 (estimated)

 Volatilization from Water:
    Henry LC:  2.86E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.646E+011  hours   (1.103E+010 days)
    Half-Life from Model Lake : 2.887E+012  hours   (1.203E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       7.43e-008       238          1000       
   Water     38.6            360          1000       
   Soil      61.3            720          1000       
   Sediment  0.0711          3.24e+003    0          
     Persistence Time: 582 hr




                    

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