ChemSpider 2D Image | 4-Methoxy-N-(6-methyl-2-pyridinyl)-3-nitrobenzamide | C14H13N3O4

4-Methoxy-N-(6-methyl-2-pyridinyl)-3-nitrobenzamide

  • Molecular FormulaC14H13N3O4
  • Average mass287.271 Da
  • Monoisotopic mass287.090607 Da
  • ChemSpider ID646541

More details:

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

4-Methoxy-N-(6-methyl-2-pyridinyl)-3-nitrobenzamid [German] [ACD/IUPAC Name]
4-Methoxy-N-(6-methyl-2-pyridinyl)-3-nitrobenzamide [ACD/IUPAC Name]
4-Méthoxy-N-(6-méthyl-2-pyridinyl)-3-nitrobenzamide [French] [ACD/IUPAC Name]
Benzamide, 4-methoxy-N-(6-methyl-2-pyridinyl)-3-nitro- [ACD/Index Name]
(4-methoxy-3-nitrophenyl)-N-(6-methyl(2-pyridyl))carboxamide
310452-43-8 [RN]
4-methoxy-N-(6-methylpyridin-2-yl)-3-nitrobenzamide
4-Methoxy-N-(6-methyl-pyridin-2-yl)-3-nitro-benzamide
MFCD01216489

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

EU-0000638 [DBID]
ZINC00175644 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 404.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.6±3.0 kJ/mol
    Flash Point: 198.4±28.7 °C
    Index of Refraction: 1.640
    Molar Refractivity: 77.0±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.62
    ACD/LogD (pH 5.5): 2.40
    ACD/BCF (pH 5.5): 39.33
    ACD/KOC (pH 5.5): 481.70
    ACD/LogD (pH 7.4): 2.40
    ACD/BCF (pH 7.4): 39.44
    ACD/KOC (pH 7.4): 482.96
    Polar Surface Area: 97 Å2
    Polarizability: 30.5±0.5 10-24cm3
    Surface Tension: 58.5±3.0 dyne/cm
    Molar Volume: 213.6±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) =  2.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  474.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.64E-009  (Modified Grain method)
    Subcooled liquid VP: 1.18E-007 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):  41.92
       log Kow used: 2.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  578.47 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.12E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.479E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.52  (KowWin est)
  Log Kaw used:  -13.774  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.294
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5479
   Biowin2 (Non-Linear Model)     :   0.5743
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9934  (months      )
   Biowin4 (Primary Survey Model) :   3.5202  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0494
   Biowin6 (MITI Non-Linear Model):   0.0046
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1507
 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):  1.57E-005 Pa (1.18E-007 mm Hg)
  Log Koa (Koawin est  ): 16.294
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.191 
       Octanol/air (Koa) model:  4.83E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.873 
       Mackay model           :  0.938 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.5665 E-12 cm3/molecule-sec
      Half-Life =     1.118 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.417 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.906 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  492.8
      Log Koc:  2.693 

 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 = 1.239 (BCF = 17.34)
       log Kow used: 2.52 (estimated)

 Volatilization from Water:
    Henry LC:  4.12E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.409E+012  hours   (1.004E+011 days)
    Half-Life from Model Lake : 2.628E+013  hours   (1.095E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               3.15  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.05  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       2.59e-008       26.8         1000       
   Water     14.4            1.44e+003    1000       
   Soil      85.4            2.88e+003    1000       
   Sediment  0.129           1.3e+004     0          
     Persistence Time: 2.38e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement