ChemSpider 2D Image | N-Methyl-3,5-dinitro-4-pyridinamine | C6H6N4O4

N-Methyl-3,5-dinitro-4-pyridinamine

  • Molecular FormulaC6H6N4O4
  • Average mass198.136 Da
  • Monoisotopic mass198.038910 Da
  • ChemSpider ID2995955

More details:

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

26820-38-2 [RN]
4-Pyridinamine, N-methyl-3,5-dinitro- [ACD/Index Name]
N-Methyl-3,5-dinitro-4-pyridinamin [German] [ACD/IUPAC Name]
N-Methyl-3,5-dinitro-4-pyridinamine [ACD/IUPAC Name]
N-Méthyl-3,5-dinitro-4-pyridinamine [French] [ACD/IUPAC Name]
N-Methyl-3,5-dinitropyridin-4-amine
3,5-dinitro-4-methylaminopyridine
MFCD00222296
N-methyl-3,5-dinitropyridine-4-amine

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

Density: 1.6±0.1 g/cm3
Boiling Point: 352.0±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.7±3.0 kJ/mol
Flash Point: 166.7±27.9 °C
Index of Refraction: 1.671
Molar Refractivity: 47.0±0.3 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.41
ACD/LogD (pH 5.5): 1.85
ACD/BCF (pH 5.5): 15.06
ACD/KOC (pH 5.5): 242.50
ACD/LogD (pH 7.4): 1.85
ACD/BCF (pH 7.4): 15.06
ACD/KOC (pH 7.4): 242.53
Polar Surface Area: 117 Å2
Polarizability: 18.6±0.5 10-24cm3
Surface Tension: 75.9±3.0 dyne/cm
Molar Volume: 125.8±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) =  -1.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  495.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.68E-012  (Modified Grain method)
    Subcooled liquid VP: 2.51E-010 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):  9.359e+005
       log Kow used: -1.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.2435e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.15E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.504E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.55  (KowWin est)
  Log Kaw used:  -19.677  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.127
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0406
   Biowin2 (Non-Linear Model)     :   0.0028
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2404  (months      )
   Biowin4 (Primary Survey Model) :   3.3249  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2515
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2771
 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):  3.35E-008 Pa (2.51E-010 mm Hg)
  Log Koa (Koawin est  ): 18.127
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  89.6 
       Octanol/air (Koa) model:  3.29E+005 
   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 =   1.2761 E-12 cm3/molecule-sec
      Half-Life =     8.382 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =   100.579 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    :  385.8
      Log Koc:  2.586 

 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: -1.55 (estimated)

 Volatilization from Water:
    Henry LC:  5.15E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.604E+018  hours   (6.685E+016 days)
    Half-Life from Model Lake :  1.75E+019  hours   (7.292E+017 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       2.94e-011       201          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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