ChemSpider 2D Image | N,1-Dimethyl-3,5-dinitro-N'-(2-pyridinylmethyl)-1,4-dihydro-2,6-pyridinediamine | C13H16N6O4

N,1-Dimethyl-3,5-dinitro-N'-(2-pyridinylmethyl)-1,4-dihydro-2,6-pyridinediamine

  • Molecular FormulaC13H16N6O4
  • Average mass320.304 Da
  • Monoisotopic mass320.123291 Da
  • ChemSpider ID3532499

More details:






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

2,6-Pyridinediamine, 1,4-dihydro-N2,1-dimethyl-3,5-dinitro-N6-(2-pyridinylmethyl)- [ACD/Index Name]
N,1-Dimethyl-3,5-dinitro-N'-(2-pyridinylmethyl)-1,4-dihydro-2,6-pyridindiamin [German] [ACD/IUPAC Name]
N,1-Dimethyl-3,5-dinitro-N'-(2-pyridinylmethyl)-1,4-dihydro-2,6-pyridinediamine [ACD/IUPAC Name]
N,1-Diméthyl-3,5-dinitro-N'-(2-pyridinylméthyl)-1,4-dihydro-2,6-pyridinediamine [French] [ACD/IUPAC Name]
338777-95-0 [RN]
MFCD00127556 [MDL number]
N2,1-dimethyl-3,5-dinitro-N6-(2-pyridinylmethyl)-1,4-dihydro-2,6-pyridinediamine
N1,2-dimethyl-3,5-dinitro-N6-[(pyridin-2-yl)methyl]-1,4-dihydropyridine-2,6-diamine
N-methyl-N-{1-methyl-3,5-dinitro-6-[(2-pyridinylmethyl)amino]-1,4-dihydro-2-pyridinyl}amine

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 488.7±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.5±3.0 kJ/mol
    Flash Point: 249.4±28.7 °C
    Index of Refraction: 1.638
    Molar Refractivity: 81.7±0.4 cm3
    #H bond acceptors: 10
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: -0.85
    ACD/LogD (pH 5.5): -0.20
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 15.58
    ACD/LogD (pH 7.4): -0.04
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 22.66
    Polar Surface Area: 132 Å2
    Polarizability: 32.4±0.5 10-24cm3
    Surface Tension: 67.4±5.0 dyne/cm
    Molar Volume: 227.3±5.0 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) =  -1.98
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  619.87  (Adapted Stein & Brown method)
        Melting Pt (deg C):  268.59  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  7.3E-017  (Modified Grain method)
        Subcooled liquid VP: 3.46E-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):  1e+006
           log Kow used: -1.98 (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:
           Aliphatic Amines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.80E-025  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  3.086E-023 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -1.98  (KowWin est)
      Log Kaw used:  -23.133  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  21.153
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.5424
       Biowin2 (Non-Linear Model)     :   0.0393
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.0690  (months      )
       Biowin4 (Primary Survey Model) :   3.1640  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.3071
       Biowin6 (MITI Non-Linear Model):   0.0004
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.3490
     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):  4.61E-012 Pa (3.46E-014 mm Hg)
      Log Koa (Koawin est  ): 21.153
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  6.5E+005 
           Octanol/air (Koa) model:  3.49E+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 = 236.8792 E-12 cm3/molecule-sec
          Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.542 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     1.251250 E-17 cm3/molecule-sec
          Half-Life =     0.916 Days (at 7E11 mol/cm3)
          Half-Life =     21.981 Hrs
       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    :  6.626E+004
          Log Koc:  4.821 
    
     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: -1.98 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.8E-025 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 5.831E+021  hours   (2.429E+020 days)
        Half-Life from Model Lake : 6.361E+022  hours   (2.65E+021 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.85  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.75  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       1.01e-010       1.03         1000       
       Water     49.5            1.44e+003    1000       
       Soil      50.4            2.88e+003    1000       
       Sediment  0.0962          1.3e+004     0          
         Persistence Time: 1.17e+003 hr
    
    
    
    
                        

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