ChemSpider 2D Image | N-[2-(Benzylcarbamoyl)phenyl]-N-methyl-4-nitrobenzamide | C22H19N3O4

N-[2-(Benzylcarbamoyl)phenyl]-N-methyl-4-nitrobenzamide

  • Molecular FormulaC22H19N3O4
  • Average mass389.404 Da
  • Monoisotopic mass389.137543 Da
  • ChemSpider ID2263284

More details:

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

Benzamide, N-methyl-4-nitro-N-[2-[[(phenylmethyl)amino]carbonyl]phenyl]- [ACD/Index Name]
N-[2-(Benzylcarbamoyl)phenyl]-N-methyl-4-nitrobenzamid [German] [ACD/IUPAC Name]
N-[2-(Benzylcarbamoyl)phenyl]-N-methyl-4-nitrobenzamide [ACD/IUPAC Name]
N-[2-(Benzylcarbamoyl)phényl]-N-méthyl-4-nitrobenzamide [French] [ACD/IUPAC Name]
821000-47-9 [RN]
benzamide, 2-[methyl(4-nitrobenzoyl)amino]-N-(phenylmethyl)-
MFCD05872092
N-BENZYL-2-(N-METHYL4-NITROBENZAMIDO)BENZAMIDE
N-benzyl-2-[methyl(4-nitrobenzoyl)amino]benzamide
N-benzyl-2-[methyl-(4-nitrobenzoyl)amino]benzamide
More...

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

ZINC04867137 [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: 637.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 94.1±3.0 kJ/mol
    Flash Point: 339.0±31.5 °C
    Index of Refraction: 1.657
    Molar Refractivity: 110.2±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.86
    ACD/LogD (pH 5.5): 3.17
    ACD/BCF (pH 5.5): 151.47
    ACD/KOC (pH 5.5): 1265.60
    ACD/LogD (pH 7.4): 3.17
    ACD/BCF (pH 7.4): 151.47
    ACD/KOC (pH 7.4): 1265.60
    Polar Surface Area: 95 Å2
    Polarizability: 43.7±0.5 10-24cm3
    Surface Tension: 59.0±3.0 dyne/cm
    Molar Volume: 299.7±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) =  3.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  608.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  263.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.06E-013  (Modified Grain method)
    Subcooled liquid VP: 4.33E-011 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):  0.7008
       log Kow used: 3.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7085 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.14E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.750E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.88  (KowWin est)
  Log Kaw used:  -12.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.212
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8055
   Biowin2 (Non-Linear Model)     :   0.8959
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0826  (months      )
   Biowin4 (Primary Survey Model) :   3.5933  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3291
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6230
 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):  5.77E-009 Pa (4.33E-011 mm Hg)
  Log Koa (Koawin est  ): 16.212
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  520 
       Octanol/air (Koa) model:  4E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.2062 E-12 cm3/molecule-sec
      Half-Life =     0.408 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.898 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9861
      Log Koc:  3.994 

 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 = 2.290 (BCF = 194.9)
       log Kow used: 3.88 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.013E+011  hours   (4.223E+009 days)
    Half-Life from Model Lake : 1.106E+012  hours   (4.607E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              24.90  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.62  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       0.00197         9.79         1000       
   Water     8.68            1.44e+003    1000       
   Soil      89.4            2.88e+003    1000       
   Sediment  1.94            1.3e+004     0          
     Persistence Time: 2.88e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement