Kynurenic acid C10H7NO3 structure – Flashcards

Flashcard maker : Jacob Patel

Molecular Formula C10H7NO3
Average mass 189.167 Da
Density 1.4±0.1 g/cm3
Boiling Point 358.4±42.0 °C at 760 mmHg
Flash Point 170.5±27.9 °C
Molar Refractivity 47.6±0.3 cm3
Polarizability 18.9±0.5 10-24cm3
Surface Tension 62.5±3.0 dyne/cm
Molar Volume 132.3±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      275 °C (Decomposes) Alfa Aesar
      275 °C (Decomposes) Alfa Aesar A12602
      282.5 °C Jean-Claude Bradley Open Melting Point Dataset 21800
      280 °C Biosynth K-8900
      256-258 °C (Decomposes) LabNetwork LN00193221
    • Experimental Flash Point:

    • Experimental Solubility:

      Soluble to 50 mM in DMSO and to 100 mM in 1eq. NaOH Tocris Bioscience 223
      Soluble to 75 mM in DMSO and to 100 mM in 1eq. NaOH Tocris Bioscience 0223, 223
  • Miscellaneous
    • Appearance:

      Not Available Novochemy
    • Safety:

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

      experimental Microsource
    • Compound Source:

      semisynthetic Microsource
    • 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
    • Retention Index (Kovats):

      1915 (estimated with error: 89) NIST Spectra mainlib_301896

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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