ChemSpider 2D Image | N-Methyl-2-(methylamino)-5-nitronicotinamide | C8H10N4O3

N-Methyl-2-(methylamino)-5-nitronicotinamide

  • Molecular FormulaC8H10N4O3
  • Average mass210.190 Da
  • Monoisotopic mass210.075287 Da
  • ChemSpider ID293803

More details:

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

3-Pyridinecarboxamide, N-methyl-2-(methylamino)-5-nitro- [ACD/Index Name]
N-Methyl-2-(methylamino)-5-nitronicotinamid [German] [ACD/IUPAC Name]
N-Methyl-2-(methylamino)-5-nitronicotinamide [ACD/IUPAC Name]
N-Méthyl-2-(méthylamino)-5-nitronicotinamide [French] [ACD/IUPAC Name]
[142168-89-6] [RN]
142168-89-6 [RN]
5-nitro-N-methyl-2-(methylamino)pyridine-3-carboxamide
AC1L79E5
AGN-PC-0JM838
CTK6I4217
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AB-323/25048257 [DBID]
NSC325290 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 399.4±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.0±3.0 kJ/mol
    Flash Point: 195.4±27.9 °C
    Index of Refraction: 1.619
    Molar Refractivity: 54.1±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.20
    ACD/LogD (pH 5.5): 1.63
    ACD/BCF (pH 5.5): 10.19
    ACD/KOC (pH 5.5): 183.39
    ACD/LogD (pH 7.4): 1.63
    ACD/BCF (pH 7.4): 10.19
    ACD/KOC (pH 7.4): 183.40
    Polar Surface Area: 100 Å2
    Polarizability: 21.5±0.5 10-24cm3
    Surface Tension: 59.7±3.0 dyne/cm
    Molar Volume: 154.3±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) =  1.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  400.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.87E-007  (Modified Grain method)
    Subcooled liquid VP: 8.15E-006 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):  2992
       log Kow used: 1.30 (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:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.95E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.653E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.30  (KowWin est)
  Log Kaw used:  -15.098  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.398
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1643
   Biowin2 (Non-Linear Model)     :   0.0343
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1617  (months      )
   Biowin4 (Primary Survey Model) :   3.5144  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1481
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0674
 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):  0.00109 Pa (8.15E-006 mm Hg)
  Log Koa (Koawin est  ): 16.398
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00276 
       Octanol/air (Koa) model:  6.14E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0907 
       Mackay model           :  0.181 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.3447 E-12 cm3/molecule-sec
      Half-Life =     1.456 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.475 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.136 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  34.62
      Log Koc:  1.539 

 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 = 0.303 (BCF = 2.009)
       log Kow used: 1.30 (estimated)

 Volatilization from Water:
    Henry LC:  1.95E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.353E+013  hours   (1.814E+012 days)
    Half-Life from Model Lake : 4.749E+014  hours   (1.979E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       2.16e-010       34.9         1000       
   Water     38.7            1.44e+003    1000       
   Soil      61.3            2.88e+003    1000       
   Sediment  0.0903          1.3e+004     0          
     Persistence Time: 1.39e+003 hr

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