ChemSpider 2D Image | 3-(Carboxymethyl)-2-pyridinecarboxylic acid | C8H7NO4

3-(Carboxymethyl)-2-pyridinecarboxylic acid

  • Molecular FormulaC8H7NO4
  • Average mass181.145 Da
  • Monoisotopic mass181.037506 Da
  • ChemSpider ID2338312

More details:






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

3-(Carboxymethyl)-2-pyridincarbonsäure [German] [ACD/IUPAC Name]
3-(Carboxymethyl)-2-pyridinecarboxylic acid [ACD/IUPAC Name]
3-(Carboxymethyl)pyridine-2-carboxylic acid
3-Pyridineacetic acid, 2-carboxy- [ACD/Index Name]
Acide 3-(carboxyméthyl)-2-pyridinecarboxylique [French] [ACD/IUPAC Name]
[490-75-5]
2-carboxy-3-Pyridineacetic acid
3-(carboxymethyl)picolinic acid
3-Carboxymethyl-pyridine-2-carboxylic acid (HomoQUIN)
490-75-5 [RN]
More...

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

NCGC00024492-01 [DBID]
Tocris-0197 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      Glutamate (Ionotropic) Receptors Tocris Bioscience 197
      Ion Channels Tocris Bioscience 197
      Ligand-gated Ion Channels Tocris Bioscience 197
      Potent NMDA receptor agonist; subtype-selective. Tocris Bioscience 0197, 197
      Selective, potent NMDA agonist Tocris Bioscience 0197, 197

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

Density: 1.5±0.1 g/cm3
Boiling Point: 437.0±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 73.1±3.0 kJ/mol
Flash Point: 218.1±24.6 °C
Index of Refraction: 1.608
Molar Refractivity: 42.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.81
ACD/LogD (pH 5.5): -3.17
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.46
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 87 Å2
Polarizability: 16.8±0.5 10-24cm3
Surface Tension: 75.9±3.0 dyne/cm
Molar Volume: 122.6±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) =  -0.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  368.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  148.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.65E-006  (Modified Grain method)
    Subcooled liquid VP: 4.81E-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):  2.085e+005
       log Kow used: -0.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 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 :   1.16E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.029E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.22  (KowWin est)
  Log Kaw used:  -13.324  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.104
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8110
   Biowin2 (Non-Linear Model)     :   0.9199
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9623  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8924  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6668
   Biowin6 (MITI Non-Linear Model):   0.6574
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.5214
 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):  0.00641 Pa (4.81E-005 mm Hg)
  Log Koa (Koawin est  ): 13.104
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000468 
       Octanol/air (Koa) model:  3.12 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0166 
       Mackay model           :  0.0361 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.9677 E-12 cm3/molecule-sec
      Half-Life =     5.436 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    65.228 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0263 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  132
      Log Koc:  2.121 

 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: -0.22 (estimated)

 Volatilization from Water:
    Henry LC:  1.16E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.793E+011  hours   (2.831E+010 days)
    Half-Life from Model Lake : 7.411E+012  hours   (3.088E+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       2.78e-008       130          1000       
   Water     38.7            360          1000       
   Soil      61.2            720          1000       
   Sediment  0.0711          3.24e+003    0          
     Persistence Time: 581 hr




                    

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