ChemSpider 2D Image | Picolinamide | C6H6N2O

Picolinamide

  • Molecular FormulaC6H6N2O
  • Average mass122.125 Da
  • Monoisotopic mass122.048012 Da
  • ChemSpider ID14342

More details:






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

1452-77-3 [RN]
215-921-5 [EINECS]
2-Pyridincarboxamid [German] [ACD/IUPAC Name]
2-Pyridinecarboxamide [ACD/Index Name] [ACD/IUPAC Name]
2-Pyridinecarboxamide [French] [ACD/Index Name] [ACD/IUPAC Name]
2-Pyridinecarboximidic acid [ACD/Index Name] [ACD/IUPAC Name]
MFCD00023483 [MDL number]
Picolinamide
pyridine-2-carboxamide
[1452-77-3] [RN]
More...

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

I3550CCL59 [DBID]
104051_ALDRICH [DBID]
C01950 [DBID]
CHEBI:8200 [DBID]
NSC524473 [DBID]
UNII:I3550CCL59 [DBID]
UNII-I3550CCL59 [DBID]
ZINC00388048 [DBID]
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      105 °C TCI P0414
      104-108 °C Alfa Aesar
      106 °C Jean-Claude Bradley Open Melting Point Dataset 8356
      104-108 °C Alfa Aesar A15410
      110 °C (Decomposes) Parchem – fine & specialty chemicals 35411
      110 °C (Decomposes) Sigma-Aldrich ALDRICH-104051
      110 °C (Decomposes) Oakwood 235663
    • Experimental Boiling Point:

      143 deg C / 20 mm (284.1603 °C / 760 mmHg) Alfa Aesar
      143 °C / 20 mm (284.1603 °C / 760 mmHg) Alfa Aesar A15410
      143 °C / 20 mmHg (284.1603 °C / 760 mmHg) Parchem – fine & specialty chemicals 35411
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Safety:

      26-37 Alfa Aesar A15410
      36/37/38 Alfa Aesar A15410
      H315-H319-H335 Alfa Aesar A15410
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A15410
      Warning Alfa Aesar A15410
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A15410
    • Chemical Class:

      A pyridinecarboxamide that is the monocarboxylic acid amide derivative of picolinic acid. ChEBI CHEBI:8200
  • Gas Chromatography
    • Retention Index (Kovats):

      1197 (estimated with error: 83) NIST Spectra mainlib_135738, replib_130662, replib_233589
    • Retention Index (Linear):

      1268 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 60 C; End T: 280 C; End time: 3 min; Start time: 10 min; CAS no: 1452773; Active phase: DB-5; Carrier gas: He; Data type: Linear RI; Authors: Premecz, J.E.; Ford, M.E., Gas chromatographic separation of substituted pyridines, J. Chromatogr., 388, 1987, 23-35.) NIST Spectra nist ri
      2358 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.24 mm; Column length: 15 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 60 C; End T: 240 C; End time: 21 min; Start time: 5 min; CAS no: 1452773; Active phase: CAM; Carrier gas: He; Data type: Linear RI; Authors: Premecz, J.E.; Ford, M.E., Gas chromatographic separation of substituted pyridines, J. Chromatogr., 388, 1987, 23-35.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 334.4±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.7±3.0 kJ/mol
Flash Point: 156.0±20.4 °C
Index of Refraction: 1.570
Molar Refractivity: 33.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.00
ACD/LogD (pH 5.5): -0.37
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 14.90
ACD/LogD (pH 7.4): -0.37
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 14.95
Polar Surface Area: 56 Å2
Polarizability: 13.2±0.5 10-24cm3
Surface Tension: 54.9±3.0 dyne/cm
Molar Volume: 101.4±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) =  0.19
    Log Kow (Exper. database match) =  0.15
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  297.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  99.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000325  (Modified Grain method)
    MP  (exp database):  110 dec deg C
    BP  (exp database):  143 @ 20 mm Hg deg C
    Subcooled liquid VP: 0.00222 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):  3594
       log Kow used: 0.15 (expkow database)
       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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.90E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.453E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.15  (exp database)
  Log Kaw used:  -9.926  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.076
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7450
   Biowin2 (Non-Linear Model)     :   0.9111
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6609  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8582  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4748
   Biowin6 (MITI Non-Linear Model):   0.4767
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5276
 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):  0.296 Pa (0.00222 mm Hg)
  Log Koa (Koawin est  ): 10.076
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.01E-005 
       Octanol/air (Koa) model:  0.00292 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000366 
       Mackay model           :  0.00081 
       Octanol/air (Koa) model:  0.19 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.3373 E-12 cm3/molecule-sec
      Half-Life =     4.576 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    54.915 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000588 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  51.56
      Log Koc:  1.712 

 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: 0.15 (expkow database)

 Volatilization from Water:
    Henry LC:  2.9E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.231E+008  hours   (9.296E+006 days)
    Half-Life from Model Lake : 2.434E+009  hours   (1.014E+008 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       4.02e-005       110          1000       
   Water     45.5            900          1000       
   Soil      54.4            1.8e+003     1000       
   Sediment  0.0885          8.1e+003     0          
     Persistence Time: 985 hr




                    

Click to predict properties on the Chemicalize site






Advertisement