ChemSpider 2D Image | N,N'-Bis(3-pyridinylmethyl)-4,6-pyrimidinedicarboxamide | C18H16N6O2

N,N'-Bis(3-pyridinylmethyl)-4,6-pyrimidinedicarboxamide

  • Molecular FormulaC18H16N6O2
  • Average mass348.359 Da
  • Monoisotopic mass348.133484 Da
  • ChemSpider ID4451140

More details:

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

4,6-Pyrimidinedicarboxamide, N4,N6-bis(3-pyridinylmethyl)- [ACD/Index Name]
N,N'-Bis(3-pyridinylmethyl)-4,6-pyrimidindicarboxamid [German] [ACD/IUPAC Name]
N,N'-Bis(3-pyridinylmethyl)-4,6-pyrimidinedicarboxamide [ACD/IUPAC Name]
N,N'-Bis(3-pyridinylméthyl)-4,6-pyrimidinedicarboxamide [French] [ACD/IUPAC Name]
PYRIMIDINE-4,6-DICARBOXYLIC ACID BIS-[(PYRIDIN-3-YLMETHYL)-AMIDE]
4-N,6-N-bis(pyridin-3-ylmethyl)pyrimidine-4,6-dicarboxamide
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL468900/
N(4),N(6)-bis[(pyridin-3-yl)methyl]pyrimidine-4,6-dicarboxamide
N,N'-bis(pyridin-3-ylmethyl)pyrimidine-4,6-dicarboxamide
N4,N6-bis(pyridin-3-ylmethyl)pyrimidine-4,6-dicarboxamide
More...
  • Miscellaneous

    • Chemical Class:

      A pyrimidinecarboxamide having the amido groups at the 4- and 6-positions and pyridin-3-ylmethyl as the amide <element>N</element>-substituents. ChEBI CHEBI:593538
      A pyrimidinecarboxamide having the amido groups at the 4- and 6-positions and pyridin-3-ylmethyl as the amide N-substituents. ChEBI CHEBI:593538

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

Density: 1.3±0.1 g/cm3
Boiling Point: 737.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 107.6±3.0 kJ/mol
Flash Point: 399.7±32.9 °C
Index of Refraction: 1.636
Molar Refractivity: 94.8±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 0.68
ACD/LogD (pH 5.5): 0.22
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 28.64
ACD/LogD (pH 7.4): 0.31
ACD/BCF (pH 7.4): 1.01
ACD/KOC (pH 7.4): 35.12
Polar Surface Area: 110 Å2
Polarizability: 37.6±0.5 10-24cm3
Surface Tension: 66.3±3.0 dyne/cm
Molar Volume: 264.4±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) =  0.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  615.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  266.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.51E-014  (Modified Grain method)
    Subcooled liquid VP: 2.91E-011 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):  3.28e+004
       log Kow used: 0.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6404 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.20E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.098E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.69  (KowWin est)
  Log Kaw used:  -20.765  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.455
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6929
   Biowin2 (Non-Linear Model)     :   0.5420
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8926  (months      )
   Biowin4 (Primary Survey Model) :   3.7185  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1672
   Biowin6 (MITI Non-Linear Model):   0.0032
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0135
 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):  3.88E-009 Pa (2.91E-011 mm Hg)
  Log Koa (Koawin est  ): 21.455
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  773 
       Octanol/air (Koa) model:  7E+008 
   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 =  20.6887 E-12 cm3/molecule-sec
      Half-Life =     0.517 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.204 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    :  5938
      Log Koc:  3.774 

 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: 0.69 (estimated)

 Volatilization from Water:
    Henry LC:  4.2E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.602E+019  hours   (1.084E+018 days)
    Half-Life from Model Lake : 2.838E+020  hours   (1.183E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  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       2.63e-011       12.4         1000       
   Water     46.2            1.44e+003    1000       
   Soil      53.7            2.88e+003    1000       
   Sediment  0.0942          1.3e+004     0          
     Persistence Time: 1.23e+003 hr

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