ChemSpider 2D Image | N-[4-(Dimethylamino)phenyl]-3-methyl-4-nitrobenzamide | C16H17N3O3

N-[4-(Dimethylamino)phenyl]-3-methyl-4-nitrobenzamide

  • Molecular FormulaC16H17N3O3
  • Average mass299.324 Da
  • Monoisotopic mass299.126984 Da
  • ChemSpider ID763462

More details:

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

Benzamide, N-[4-(dimethylamino)phenyl]-3-methyl-4-nitro- [ACD/Index Name]
N-[4-(Dimethylamino)phenyl]-3-methyl-4-nitrobenzamid [German] [ACD/IUPAC Name]
N-[4-(Dimethylamino)phenyl]-3-methyl-4-nitrobenzamide [ACD/IUPAC Name]
N-[4-(Diméthylamino)phényl]-3-méthyl-4-nitrobenzamide [French] [ACD/IUPAC Name]
349402-04-6 [RN]
MFCD02006514
N-(4-Dimethylamino-phenyl)-3-methyl-4-nitro-benzamide

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

BIM-0004350.P001 [DBID]
CBMicro_004221 [DBID]
ZINC00442442 [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: 417.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.1±3.0 kJ/mol
    Flash Point: 206.1±28.7 °C
    Index of Refraction: 1.660
    Molar Refractivity: 86.5±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.28
    ACD/LogD (pH 5.5): 2.76
    ACD/BCF (pH 5.5): 59.65
    ACD/KOC (pH 5.5): 509.13
    ACD/LogD (pH 7.4): 3.12
    ACD/BCF (pH 7.4): 138.13
    ACD/KOC (pH 7.4): 1179.01
    Polar Surface Area: 78 Å2
    Polarizability: 34.3±0.5 10-24cm3
    Surface Tension: 56.3±3.0 dyne/cm
    Molar Volume: 234.4±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) =  3.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.12E-009  (Modified Grain method)
    Subcooled liquid VP: 8.63E-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):  8.589
       log Kow used: 3.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.0096 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.46E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.136E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.24  (KowWin est)
  Log Kaw used:  -11.461  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.701
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3596
   Biowin2 (Non-Linear Model)     :   0.0627
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9842  (months      )
   Biowin4 (Primary Survey Model) :   3.1564  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2244
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2196
 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):  1.15E-005 Pa (8.63E-008 mm Hg)
  Log Koa (Koawin est  ): 14.701
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.261 
       Octanol/air (Koa) model:  123 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.904 
       Mackay model           :  0.954 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 196.3977 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.654 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.929 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1930
      Log Koc:  3.286 

 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 = 1.797 (BCF = 62.62)
       log Kow used: 3.24 (estimated)

 Volatilization from Water:
    Henry LC:  8.46E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.197E+010  hours   (4.989E+008 days)
    Half-Life from Model Lake : 1.306E+011  hours   (5.442E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               8.33  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.19  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       6.19e-006       1.31         1000       
   Water     9.8             1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.439           1.3e+004     0          
     Persistence Time: 2.77e+003 hr

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