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ChemSpider 2D Image | Kynurenic acid | C10H7NO3

Kynurenic acid

  • Molecular FormulaC10H7NO3
  • Average mass189.167 Da
  • Monoisotopic mass189.042587 Da
  • ChemSpider ID3712

More details:



Featured data source



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

1,4-DIHYDRO-4-OXOQUINOLINE-2-CARBOXYLIC ACID
2-Carboxy-4-hydroxyquinoline
2-Quinolinecarboxylic acid, 1,4-dihydro-4-oxo- [ACD/Index Name]
492-27-3 [RN]
4-hydroxy-Quinaldic acid
4-Hydroxyquinoline-2-carboxylic acid
4-Oxo-1,4-dihydro-2-chinolincarbonsäure [German] [ACD/IUPAC Name]
4-Oxo-1,4-dihydro-2-quinolinecarboxylic acid [ACD/IUPAC Name]
4-Oxo-1,4-dihydroquinoline-2-carboxylic acid
Acide 4-oxo-1,4-dihydro-2-quinoléinecarboxylique [French] [ACD/IUPAC Name]
More...

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

AE-641/00585057 [DBID]
bmse000410 [DBID]
C01717 [DBID]
CCRIS 4428 [DBID]
CHEBI:18344 [DBID]
DivK1c_000309 [DBID]
EU-0100716 [DBID]
K3375_SIGMA [DBID]
KBio1_000309 [DBID]
KBio2_001596 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-04882] , [NC-08827]
    • Safety:

      20/21/22 Novochemy [NC-04882] , [NC-08827]
      20/21/36/37/39 Novochemy [NC-04882] , [NC-08827]
      26-37 Alfa Aesar A12602
      36/37/38 Alfa Aesar A12602
      GHS07; GHS09 Novochemy [NC-04882] , [NC-08827]
      H304; H403 Novochemy [NC-08827]
      H332; H403 Novochemy [NC-04882]
      P332+P313; P305+P351+P338 Novochemy [NC-04882] , [NC-08827]
      R22 Novochemy [NC-08827]
      R52/53 Novochemy [NC-04882]
      Warning Novochemy [NC-04882] , [NC-08827]
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A12602
    • Drug Status:

      experimental Microsource [01500688]
    • Compound Source:

      semisynthetic Microsource [01500688]
    • Bio Activity:

      Broad spectrum EAA antagonist Tocris Bioscience 0223, 223
      Broad spectrum EAA antagonist. Putative GPR35 ligand. Kynurenic acid sodium salt also available (Cat. No. 3694). Tocris Bioscience 0223, 223
      Glutamate (Ionotropic) Receptors Tocris Bioscience 223
      Ion Channels Tocris Bioscience 223
      Ligand-gated Ion Channels Tocris Bioscience 223
  • Gas Chromatography

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

Density: 1.4±0.1 g/cm3
Boiling Point: 358.4±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 63.7±3.0 kJ/mol
Flash Point: 170.5±27.9 °C
Index of Refraction: 1.639
Molar Refractivity: 47.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.28
ACD/LogD (pH 5.5): -0.48
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.81
ACD/LogD (pH 7.4): -2.06
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 66 Å2
Polarizability: 18.9±0.5 10-24cm3
Surface Tension: 62.5±3.0 dyne/cm
Molar Volume: 132.3±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) =  0.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  373.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  150.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.9E-006  (Modified Grain method)
    Subcooled liquid VP: 3.59E-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):  3.757e+004
       log Kow used: 0.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16196 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.60E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.259E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.60  (KowWin est)
  Log Kaw used:  -10.973  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.573
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5033
   Biowin2 (Non-Linear Model)     :   0.1987
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9883  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8298  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3296
   Biowin6 (MITI Non-Linear Model):   0.1565
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1021
 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):  0.00479 Pa (3.59E-005 mm Hg)
  Log Koa (Koawin est  ): 11.573
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000627 
       Octanol/air (Koa) model:  0.0918 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0221 
       Mackay model           :  0.0477 
       Octanol/air (Koa) model:  0.88 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.7938 E-12 cm3/molecule-sec
      Half-Life =     0.234 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.803 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.0349 (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: 0.60 (estimated)

 Volatilization from Water:
    Henry LC:  2.6E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.097E+009  hours   (1.29E+008 days)
    Half-Life from Model Lake : 3.379E+010  hours   (1.408E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       6.15e-006       5.41         1000       
   Water     37              360          1000       
   Soil      62.9            720          1000       
   Sediment  0.0703          3.24e+003    0          
     Persistence Time: 592 hr




                    

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