ChemSpider 2D Image | 3-Methyl-4-nitro-N-(2-pyridinylmethyl)benzamide | C14H13N3O3

3-Methyl-4-nitro-N-(2-pyridinylmethyl)benzamide

  • Molecular FormulaC14H13N3O3
  • Average mass271.271 Da
  • Monoisotopic mass271.095703 Da
  • ChemSpider ID650247

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

3-Methyl-4-nitro-N-(2-pyridinylmethyl)benzamid [German] [ACD/IUPAC Name]
3-Methyl-4-nitro-N-(2-pyridinylmethyl)benzamide [ACD/IUPAC Name]
3-Méthyl-4-nitro-N-(2-pyridinylméthyl)benzamide [French] [ACD/IUPAC Name]
3-methyl-4-nitro-N-(pyridin-2-ylmethyl)benzamide
3-METHYL-4-NITRO-N-[(PYRIDIN-2-YL)METHYL]BENZAMIDE
Benzamide, 3-methyl-4-nitro-N-(2-pyridinylmethyl)- [ACD/Index Name]
(3-methyl-4-nitrophenyl)-N-(2-pyridylmethyl)carboxamide
333350-33-7 [RN]
3-methyl-4-nitro-N-(2-pyridylmethyl)benzamide
3-Methyl-4-nitro-N-pyridin-2-ylmethyl-benzamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/11841368 [DBID]
BAS 00785270 [DBID]
ZINC00183751 [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: 467.7±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.0±3.0 kJ/mol
    Flash Point: 236.7±28.7 °C
    Index of Refraction: 1.614
    Molar Refractivity: 73.8±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.08
    ACD/LogD (pH 5.5): 1.91
    ACD/BCF (pH 5.5): 16.50
    ACD/KOC (pH 5.5): 254.58
    ACD/LogD (pH 7.4): 1.94
    ACD/BCF (pH 7.4): 17.49
    ACD/KOC (pH 7.4): 269.89
    Polar Surface Area: 88 Å2
    Polarizability: 29.3±0.5 10-24cm3
    Surface Tension: 56.1±3.0 dyne/cm
    Molar Volume: 211.8±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) =  2.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  462.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.83E-009  (Modified Grain method)
    Subcooled liquid VP: 2.36E-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):  2405
       log Kow used: 2.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2446.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.24E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.684E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.09  (KowWin est)
  Log Kaw used:  -13.038  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.128
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4236
   Biowin2 (Non-Linear Model)     :   0.1516
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0869  (months      )
   Biowin4 (Primary Survey Model) :   3.4661  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1461
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3519
 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):  3.15E-005 Pa (2.36E-007 mm Hg)
  Log Koa (Koawin est  ): 15.128
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0953 
       Octanol/air (Koa) model:  330 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.775 
       Mackay model           :  0.884 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.6529 E-12 cm3/molecule-sec
      Half-Life =     1.004 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.048 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.83 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5740
      Log Koc:  3.759 

 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 = 0.908 (BCF = 8.091)
       log Kow used: 2.09 (estimated)

 Volatilization from Water:
    Henry LC:  2.24E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.305E+011  hours   (1.794E+010 days)
    Half-Life from Model Lake : 4.696E+012  hours   (1.957E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.34  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.24  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       9.05e-008       24.1         1000       
   Water     21.3            1.44e+003    1000       
   Soil      78.6            2.88e+003    1000       
   Sediment  0.0941          1.3e+004     0          
     Persistence Time: 1.98e+003 hr

    Click to predict properties on the Chemicalize site


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