ChemSpider 2D Image | N-(3,4-Dimethylphenyl)-2-{[2-(2-nitrophenoxy)propanoyl]amino}benzamide | C24H23N3O5

N-(3,4-Dimethylphenyl)-2-{[2-(2-nitrophenoxy)propanoyl]amino}benzamide

  • Molecular FormulaC24H23N3O5
  • Average mass433.457 Da
  • Monoisotopic mass433.163757 Da
  • ChemSpider ID4125348

More details:

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

Benzamide, N-(3,4-dimethylphenyl)-2-[[2-(2-nitrophenoxy)-1-oxopropyl]amino]- [ACD/Index Name]
N-(3,4-Dimethylphenyl)-2-{[2-(2-nitrophenoxy)propanoyl]amino}benzamid [German] [ACD/IUPAC Name]
N-(3,4-Dimethylphenyl)-2-{[2-(2-nitrophenoxy)propanoyl]amino}benzamide [ACD/IUPAC Name]
N-(3,4-Diméthylphényl)-2-{[2-(2-nitrophénoxy)propanoyl]amino}benzamide [French] [ACD/IUPAC Name]
881231-66-9 [RN]
MFCD07132177
N-(3,4-dimethylphenyl)-2-[2-(2-nitrophenoxy)propanoylamino]benzamide
N-(3,4-Dimethyl-phenyl)-2-[2-(2-nitro-phenoxy)-propionylamino]-benzamide
N-{2-[N-(3,4-dimethylphenyl)carbamoyl]phenyl}-2-(2-nitrophenoxy)propanamide

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 612.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 90.9±3.0 kJ/mol
    Flash Point: 324.1±31.5 °C
    Index of Refraction: 1.659
    Molar Refractivity: 122.1±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.11
    ACD/LogD (pH 5.5): 4.45
    ACD/BCF (pH 5.5): 1426.58
    ACD/KOC (pH 5.5): 6301.50
    ACD/LogD (pH 7.4): 4.45
    ACD/BCF (pH 7.4): 1426.57
    ACD/KOC (pH 7.4): 6301.47
    Polar Surface Area: 113 Å2
    Polarizability: 48.4±0.5 10-24cm3
    Surface Tension: 57.2±3.0 dyne/cm
    Molar Volume: 331.1±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) =  5.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  677.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  295.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.41E-016  (Modified Grain method)
    Subcooled liquid VP: 6.61E-013 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):  0.008855
       log Kow used: 5.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0043932 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.33E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.129E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.78  (KowWin est)
  Log Kaw used:  -13.752  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.532
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8977
   Biowin2 (Non-Linear Model)     :   0.9581
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7554  (months      )
   Biowin4 (Primary Survey Model) :   3.4649  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1935
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3744
 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):  8.81E-011 Pa (6.61E-013 mm Hg)
  Log Koa (Koawin est  ): 19.532
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.4E+004 
       Octanol/air (Koa) model:  8.36E+006 
   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 =  63.4199 E-12 cm3/molecule-sec
      Half-Life =     0.169 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.024 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    :  4.707E+004
      Log Koc:  4.673 

 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 = 3.754 (BCF = 5678)
       log Kow used: 5.78 (estimated)

 Volatilization from Water:
    Henry LC:  4.33E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.815E+012  hours   (1.173E+011 days)
    Half-Life from Model Lake : 3.071E+013  hours   (1.28E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              90.94  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.18  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       0.00334         4.05         1000       
   Water     3.07            1.44e+003    1000       
   Soil      53.6            2.88e+003    1000       
   Sediment  43.4            1.3e+004     0          
     Persistence Time: 4.71e+003 hr

    Click to predict properties on the Chemicalize site


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