ChemSpider 2D Image | 5,7-Dichlorokynurenic acid | C10H5Cl2NO3

5,7-Dichlorokynurenic acid

  • Molecular FormulaC10H5Cl2NO3
  • Average mass258.058 Da
  • Monoisotopic mass256.964661 Da
  • ChemSpider ID1714

More details:






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

5,7-Dichlorokynurenic acid
2-Quinolinecarboxylic acid, 5,7-dichloro-1,4-dihydro-4-oxo- [ACD/Index Name]
5,7-Dichlor-4-oxo-1,4-dihydro-2-chinolincarbonsäure [German] [ACD/IUPAC Name]
5,7-Dichloro-4-hydroxyquinoline-2-carboxylic acid
5,7-Dichloro-4-oxo-1,4-dihydro-2-quinolinecarboxylic acid [ACD/IUPAC Name]
5,7-Dichloro-4-oxo-1,4-dihydroquinoline-2-carboxylic acid
Acide 5,7-dichloro-4-oxo-1,4-dihydro-2-quinoléinecarboxylique [French] [ACD/IUPAC Name]
123158-59-8 [RN]
131123-76-7 [RN]
More...

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

D138_SIGMA [DBID]
DivK1c_006856 [DBID]
EU-0100438 [DBID]
KBio1_001800 [DBID]
KBio2_001935 [DBID]
KBio2_004503 [DBID]
KBio2_007071 [DBID]
KBio3_002632 [DBID]
KBioGR_000350 [DBID]
KBioSS_001935 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Therapeutical Effect:

      NMDA receptor antagonist (gly) ChemMine
    • Compound Source:

      synthetic ChemMine
    • Bio Activity:

      Glutamate (Ionotropic) Receptors Tocris Bioscience 286
      Ion Channels Tocris Bioscience 286
      Ligand-gated Ion Channels Tocris Bioscience 286
      Potent antagonist at the glycine site of the NMDA receptor (Ki = 79 nM vs. [3H]-glycine). Sodium salt (Cat. No. 3698) also available. Tocris Bioscience 0286, 286
      Potent NMDA antagonist, acts at glycine site Tocris Bioscience 286
      Potent NMDA antagonist, acts glycine site Tocris Bioscience 0286

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

Density: 1.7±0.1 g/cm3
Boiling Point: 428.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.0±3.0 kJ/mol
Flash Point: 212.8±28.7 °C
Index of Refraction: 1.656
Molar Refractivity: 57.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.35
ACD/LogD (pH 5.5): 0.17
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.94
ACD/LogD (pH 7.4): -0.91
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 66 Å2
Polarizability: 22.8±0.5 10-24cm3
Surface Tension: 66.6±3.0 dyne/cm
Molar Volume: 156.2±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) =  1.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  411.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.38E-007  (Modified Grain method)
    Subcooled liquid VP: 4.46E-006 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):  1281
       log Kow used: 1.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  913.01 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 :   1.43E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.658E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.89  (KowWin est)
  Log Kaw used:  -11.233  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.123
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1056
   Biowin2 (Non-Linear Model)     :   0.0017
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4229  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3997  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1206
   Biowin6 (MITI Non-Linear Model):   0.0127
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7158
 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):  0.000595 Pa (4.46E-006 mm Hg)
  Log Koa (Koawin est  ): 13.123
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00504 
       Octanol/air (Koa) model:  3.26 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.154 
       Mackay model           :  0.288 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.1505 E-12 cm3/molecule-sec
      Half-Life =     0.409 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.908 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): 0.221 (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: 1.89 (estimated)

 Volatilization from Water:
    Henry LC:  1.43E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.577E+009  hours   (2.74E+008 days)
    Half-Life from Model Lake : 7.175E+010  hours   (2.99E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.16  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.06  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       1.76e-006       9.24         1000       
   Water     25.1            900          1000       
   Soil      74.8            1.8e+003     1000       
   Sediment  0.0859          8.1e+003     0          
     Persistence Time: 1.37e+003 hr




                    

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