ChemSpider 2D Image | benzamide, 4,5-dimethoxy-N-(4-methyl-2-pyridinyl)-2-nitro- | C15H15N3O5

benzamide, 4,5-dimethoxy-N-(4-methyl-2-pyridinyl)-2-nitro-

  • Molecular FormulaC15H15N3O5
  • Average mass317.297 Da
  • Monoisotopic mass317.101166 Da
  • ChemSpider ID1132052

More details:

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

benzamide, 4,5-dimethoxy-N-(4-methyl-2-pyridinyl)-2-nitro-
349411-77-4 [RN]
4,5-dimethoxy-N-(4-methyl-2-pyridinyl)-2-nitrobenzamide
4,5-dimethoxy-N-(4-methyl-2-pyridyl)-2-nitrobenzamide
4,5-dimethoxy-N-(4-methylpyridin-2-yl)-2-nitrobenzamide
4,5-Dimethoxy-N-(4-methyl-pyridin-2-yl)-2-nitro-benzamide
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]
MFCD02633563

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

ZINC01189017 [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: 453.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.3±3.0 kJ/mol
    Flash Point: 228.1±28.7 °C
    Index of Refraction: 1.622
    Molar Refractivity: 83.6±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.92
    ACD/LogD (pH 5.5): 1.81
    ACD/BCF (pH 5.5): 14.00
    ACD/KOC (pH 5.5): 229.64
    ACD/LogD (pH 7.4): 1.82
    ACD/BCF (pH 7.4): 14.11
    ACD/KOC (pH 7.4): 231.45
    Polar Surface Area: 106 Å2
    Polarizability: 33.2±0.5 10-24cm3
    Surface Tension: 55.1±3.0 dyne/cm
    Molar Volume: 237.6±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) =  2.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  498.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.09E-010  (Modified Grain method)
    Subcooled liquid VP: 2.99E-008 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):  65.96
       log Kow used: 2.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  300.65 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.44E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.956E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.08  (KowWin est)
  Log Kaw used:  -15.001  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.081
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6655
   Biowin2 (Non-Linear Model)     :   0.8930
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8689  (months      )
   Biowin4 (Primary Survey Model) :   3.5540  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1475
   Biowin6 (MITI Non-Linear Model):   0.0066
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0432
 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):  3.99E-006 Pa (2.99E-008 mm Hg)
  Log Koa (Koawin est  ): 17.081
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.753 
       Octanol/air (Koa) model:  2.96E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.965 
       Mackay model           :  0.984 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.4277 E-12 cm3/molecule-sec
      Half-Life =     1.135 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.614 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.974 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  358.1
      Log Koc:  2.554 

 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 = 0.903 (BCF = 8.004)
       log Kow used: 2.08 (estimated)

 Volatilization from Water:
    Henry LC:  2.44E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.274E+013  hours   (1.781E+012 days)
    Half-Life from Model Lake : 4.663E+014  hours   (1.943E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.33  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.23  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       7.14e-009       27.2         1000       
   Water     21.5            1.44e+003    1000       
   Soil      78.4            2.88e+003    1000       
   Sediment  0.0938          1.3e+004     0          
     Persistence Time: 1.97e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement