ChemSpider 2D Image | N,N'-1,3-Propanediyldi(2-pyridinecarboxamide) | C15H16N4O2

N,N'-1,3-Propanediyldi(2-pyridinecarboxamide)

  • Molecular FormulaC15H16N4O2
  • Average mass284.313 Da
  • Monoisotopic mass284.127319 Da
  • ChemSpider ID562074

More details:






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

2-Pyridinecarboxamide, N,N'-1,3-propanediylbis- [ACD/Index Name]
N,N'-1,3-Propandiyldi(2-pyridincarboxamid) [German] [ACD/IUPAC Name]
N,N'-1,3-Propanediyldi(2-pyridinecarboxamide) [ACD/IUPAC Name]
N,N'-1,3-Propanediyldi(2-pyridinecarboxamide) [French] [ACD/IUPAC Name]
15869-51-9 [RN]
AC1LDFE7
AGN-PC-0JUAQM
CHEMBL1887848
HMS2319L12
MolPort-001-911-744
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 05399308 [DBID]
MLS000075568 [DBID]
SMR000013327 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 649.7±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 95.8±3.0 kJ/mol
    Flash Point: 346.7±27.3 °C
    Index of Refraction: 1.586
    Molar Refractivity: 78.5±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: -0.13
    ACD/LogD (pH 5.5): 0.12
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 27.74
    ACD/LogD (pH 7.4): 0.13
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 27.91
    Polar Surface Area: 84 Å2
    Polarizability: 31.1±0.5 10-24cm3
    Surface Tension: 54.9±3.0 dyne/cm
    Molar Volume: 234.0±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) =  1.47
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  532.02  (Adapted Stein & Brown method)
        Melting Pt (deg C):  227.55  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.82E-011  (Modified Grain method)
        Subcooled liquid VP: 4.21E-009 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):  847
           log Kow used: 1.47 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  85672 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.54E-018  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.246E-014 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.47  (KowWin est)
      Log Kaw used:  -16.201  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  17.671
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.7233
       Biowin2 (Non-Linear Model)     :   0.7461
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.0341  (months      )
       Biowin4 (Primary Survey Model) :   3.8109  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2666
       Biowin6 (MITI Non-Linear Model):   0.0704
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.2970
     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):  5.61E-007 Pa (4.21E-009 mm Hg)
      Log Koa (Koawin est  ): 17.671
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  5.34 
           Octanol/air (Koa) model:  1.15E+005 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.995 
           Mackay model           :  0.998 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  22.5079 E-12 cm3/molecule-sec
          Half-Life =     0.475 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     5.703 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  2730
          Log Koc:  3.436 
    
     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 = 0.429 (BCF = 2.685)
           log Kow used: 1.47 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.54E-018 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 6.411E+014  hours   (2.671E+013 days)
        Half-Life from Model Lake : 6.993E+015  hours   (2.914E+014 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.96  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.87  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       4.53e-009       11.4         1000       
       Water     35.3            1.44e+003    1000       
       Soil      64.7            2.88e+003    1000       
       Sediment  0.0891          1.3e+004     0          
         Persistence Time: 1.48e+003 hr
    
    
    
    
                        

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