ChemSpider 2D Image | NS3763 | C22H16N2O6

NS3763

  • Molecular FormulaC22H16N2O6
  • Average mass404.372 Da
  • Monoisotopic mass404.100830 Da
  • ChemSpider ID3562545

More details:

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

1,3-Benzenedicarboxylic acid, 4,6-bis(benzoylamino)- [ACD/Index Name]
4,6-bis(benzoylamino)benzene-1,3-dicarboxylic acid
4,6-Bis(benzoylamino)isophthalic acid [ACD/IUPAC Name]
4,6-Bis(benzoylamino)isophthalsäure [German] [ACD/IUPAC Name]
5-Carboxy-2,4-dibenzamidobenzoic acid
70553-45-6 [RN]
Acide 4,6-bis(benzoylamino)isophtalique [French] [ACD/IUPAC Name]
MFCD00334657
NS 3763
NS3763
More...

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

N1162_SIGMA [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      Glutamate (Ionotropic) Receptors Tocris Bioscience 2187
      Ion Channels Tocris Bioscience 2187
      Ligand-gated Ion Channels Tocris Bioscience 2187
      Selective non-competitive kainate antagonist; selective for GLUK5 Tocris Bioscience 2187
      Selective non-competitive kainate receptor antagonist; displays selectivity for GLUK5 subunit-containing receptors (IC50 values are 1.6 and > 30 ?M for homomeric GLUK5 and GLUK6 receptors respectively ). Has minimal activity at AMPA and NMDA receptors (IC50> 30 ?M). Tocris Bioscience 2187
      Selective non-competitive kainate receptor antagonist; displays selectivity for GLUK5 subunit-containing receptors (IC50 values are 1.6 and > 30 ?M for homomeric GLUK5 and GLUK6 receptors respectively). Has minimal activity at AMPA and NMDA receptors (IC50> 30 ?M). Tocris Bioscience 2187
      Selective non-competitive kainate receptor antagonist; displays selectivity for GLUK5 subunit-containing receptors (IC50 values are 1.6 and > 30 muM for homomeric GLUK5 and GLUK6 receptors respectively). Has minimal activity at AMPA and NMDA receptors (IC50> 30 muM). Tocris Bioscience 2187

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

Density: 1.5±0.1 g/cm3
Boiling Point: 490.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 79.8±3.0 kJ/mol
Flash Point: 250.6±28.7 °C
Index of Refraction: 1.735
Molar Refractivity: 109.3±0.3 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.12
ACD/LogD (pH 5.5): 1.50
ACD/BCF (pH 5.5): 1.07
ACD/KOC (pH 5.5): 3.28
ACD/LogD (pH 7.4): 1.04
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.12
Polar Surface Area: 133 Å2
Polarizability: 43.3±0.5 10-24cm3
Surface Tension: 78.7±3.0 dyne/cm
Molar Volume: 272.2±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) =  3.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  735.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  322.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.23E-018  (Modified Grain method)
    Subcooled liquid VP: 1.87E-014 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):  1.517
       log Kow used: 3.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.022961 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.78E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.887E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.84  (KowWin est)
  Log Kaw used:  -20.138  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.978
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.5852
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4169  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7005  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6149
   Biowin6 (MITI Non-Linear Model):   0.2602
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4773
 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):  2.49E-012 Pa (1.87E-014 mm Hg)
  Log Koa (Koawin est  ): 23.978
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.2E+006 
       Octanol/air (Koa) model:  2.33E+011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.4352 E-12 cm3/molecule-sec
      Half-Life =     0.693 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.316 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2149
      Log Koc:  3.332 

 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: 3.84 (estimated)

 Volatilization from Water:
    Henry LC:  1.78E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.614E+018  hours   (2.756E+017 days)
    Half-Life from Model Lake : 7.216E+019  hours   (3.007E+018 days)

 Removal In Wastewater Treatment:
    Total removal:              23.33  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.06  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       1.62e-007       16.6         1000       
   Water     11.1            900          1000       
   Soil      87              1.8e+003     1000       
   Sediment  1.81            8.1e+003     0          
     Persistence Time: 1.87e+003 hr

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