ChemSpider 2D Image | Methyl 6-(methylamino)-5-nitronicotinate | C8H9N3O4

Methyl 6-(methylamino)-5-nitronicotinate

  • Molecular FormulaC8H9N3O4
  • Average mass211.175 Da
  • Monoisotopic mass211.059311 Da
  • ChemSpider ID13395010

More details:

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

211915-52-5 [RN]
3-Pyridinecarboxylic acid, 6-(methylamino)-5-nitro-, methyl ester [ACD/Index Name]
6-(Méthylamino)-5-nitronicotinate de méthyle [French] [ACD/IUPAC Name]
Methyl 6-(methylamino)-5-nitronicotinate [ACD/IUPAC Name]
Methyl 6-(methylamino)-5-nitropyridine-3-carboxylate
Methyl-6-(methylamino)-5-nitronicotinat [German] [ACD/IUPAC Name]
[211915-52-5] [RN]
6-Methylamino-5-nitro-nicotinic acid methyl ester
MFCD09862685
QY-1356

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 355.5±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.1±3.0 kJ/mol
    Flash Point: 168.8±27.9 °C
    Index of Refraction: 1.605
    Molar Refractivity: 52.3±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.41
    ACD/LogD (pH 5.5): 1.81
    ACD/BCF (pH 5.5): 13.94
    ACD/KOC (pH 5.5): 229.39
    ACD/LogD (pH 7.4): 1.81
    ACD/BCF (pH 7.4): 13.94
    ACD/KOC (pH 7.4): 229.40
    Polar Surface Area: 97 Å2
    Polarizability: 20.7±0.5 10-24cm3
    Surface Tension: 58.9±3.0 dyne/cm
    Molar Volume: 151.8±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) =  1.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  329.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  116.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.98E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000402 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):  1346
       log Kow used: 1.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  46523 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.04E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.028E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.70  (KowWin est)
  Log Kaw used:  -9.906  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.606
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1278
   Biowin2 (Non-Linear Model)     :   0.1230
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3540  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5365  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0661
   Biowin6 (MITI Non-Linear Model):   0.0071
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8071
 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):  0.0536 Pa (0.000402 mm Hg)
  Log Koa (Koawin est  ): 11.606
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.6E-005 
       Octanol/air (Koa) model:  0.0991 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00202 
       Mackay model           :  0.00446 
       Octanol/air (Koa) model:  0.888 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.4941 E-12 cm3/molecule-sec
      Half-Life =     7.159 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    85.905 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00324 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  35.86
      Log Koc:  1.555 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.611 (BCF = 4.085)
       log Kow used: 1.70 (estimated)

 Volatilization from Water:
    Henry LC:  3.04E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.799E+008  hours   (1.166E+007 days)
    Half-Life from Model Lake : 3.053E+009  hours   (1.272E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.05  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.95  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       3.26e-005       172          1000       
   Water     28.9            900          1000       
   Soil      71              1.8e+003     1000       
   Sediment  0.0834          8.1e+003     0          
     Persistence Time: 1.27e+003 hr

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