ChemSpider 2D Image | N-{4-[Acetyl(methyl)amino]phenyl}-4-nitrobenzamide | C16H15N3O4

N-{4-[Acetyl(methyl)amino]phenyl}-4-nitrobenzamide

  • Molecular FormulaC16H15N3O4
  • Average mass313.308 Da
  • Monoisotopic mass313.106262 Da
  • ChemSpider ID588693

More details:

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

Benzamide, N-[4-(acetylmethylamino)phenyl]-4-nitro- [ACD/Index Name]
N-{4-[Acetyl(methyl)amino]phenyl}-4-nitrobenzamid [German] [ACD/IUPAC Name]
N-{4-[Acetyl(methyl)amino]phenyl}-4-nitrobenzamide [ACD/IUPAC Name]
N-{4-[Acétyl(méthyl)amino]phényl}-4-nitrobenzamide [French] [ACD/IUPAC Name]
324046-59-5 [RN]
AC1LDVIQ
AGN-PC-0JUSDE
ARONIS021181
MFCD01182978
N-[4-(Acetyl-methyl-amino)-phenyl]-4-nitro-benzamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/11787693 [DBID]
BIM-0033863.P001 [DBID]
CBMicro_033664 [DBID]
ZINC00038833 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 441.2±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 69.8±3.0 kJ/mol
    Flash Point: 220.6±24.6 °C
    Index of Refraction: 1.668
    Molar Refractivity: 86.3±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.56
    ACD/LogD (pH 5.5): 1.67
    ACD/BCF (pH 5.5): 10.97
    ACD/KOC (pH 5.5): 193.25
    ACD/LogD (pH 7.4): 1.67
    ACD/BCF (pH 7.4): 10.97
    ACD/KOC (pH 7.4): 193.26
    Polar Surface Area: 95 Å2
    Polarizability: 34.2±0.5 10-24cm3
    Surface Tension: 61.6±3.0 dyne/cm
    Molar Volume: 231.8±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) =  1.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  524.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.77E-011  (Modified Grain method)
    Subcooled liquid VP: 6.47E-009 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):  240.8
       log Kow used: 1.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29.412 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.79E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.167E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.45  (KowWin est)
  Log Kaw used:  -11.136  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.586
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7136
   Biowin2 (Non-Linear Model)     :   0.8075
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2288  (months      )
   Biowin4 (Primary Survey Model) :   3.6982  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0877
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4363
 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):  8.63E-007 Pa (6.47E-009 mm Hg)
  Log Koa (Koawin est  ): 12.586
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.48 
       Octanol/air (Koa) model:  0.946 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  0.987 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.3102 E-12 cm3/molecule-sec
      Half-Life =     1.463 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.558 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  731.7
      Log Koc:  2.864 

 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 = 0.418 (BCF = 2.615)
       log Kow used: 1.45 (estimated)

 Volatilization from Water:
    Henry LC:  1.79E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.79E+009  hours   (2.412E+008 days)
    Half-Life from Model Lake : 6.316E+010  hours   (2.632E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       0.000339        35.1         1000       
   Water     35.7            1.44e+003    1000       
   Soil      64.2            2.88e+003    1000       
   Sediment  0.0892          1.3e+004     0          
     Persistence Time: 1.46e+003 hr

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