ChemSpider 2D Image | 2-Methyl-3-nitro-N-(4-phenoxyphenyl)benzamide | C20H16N2O4

2-Methyl-3-nitro-N-(4-phenoxyphenyl)benzamide

  • Molecular FormulaC20H16N2O4
  • Average mass348.352 Da
  • Monoisotopic mass348.110992 Da
  • ChemSpider ID739805

More details:

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

2-Methyl-3-nitro-N-(4-phenoxyphenyl)benzamid [German] [ACD/IUPAC Name]
2-Methyl-3-nitro-N-(4-phenoxyphenyl)benzamide [ACD/IUPAC Name]
2-Méthyl-3-nitro-N-(4-phénoxyphényl)benzamide [French] [ACD/IUPAC Name]
Benzamide, 2-methyl-3-nitro-N-(4-phenoxyphenyl)- [ACD/Index Name]
2-Methyl-3-nitro-N-(4-phenoxy-phenyl)-benzamide
333321-00-9 [RN]
3-nitro-2-methyl-N-(4-phenoxyphenyl)benzamide
AC1LI05I
AGN-PC-0JWY08
Ambcb6177061
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/15432537 [DBID]
BAS 02190649 [DBID]
ZINC00379779 [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: 448.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.7±3.0 kJ/mol
    Flash Point: 224.9±28.7 °C
    Index of Refraction: 1.661
    Molar Refractivity: 98.6±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.02
    ACD/LogD (pH 5.5): 4.16
    ACD/BCF (pH 5.5): 848.10
    ACD/KOC (pH 5.5): 4342.94
    ACD/LogD (pH 7.4): 4.16
    ACD/BCF (pH 7.4): 848.07
    ACD/KOC (pH 7.4): 4342.76
    Polar Surface Area: 84 Å2
    Polarizability: 39.1±0.5 10-24cm3
    Surface Tension: 56.2±3.0 dyne/cm
    Molar Volume: 267.0±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) =  5.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  541.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.38E-011  (Modified Grain method)
    Subcooled liquid VP: 2.34E-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):  0.1093
       log Kow used: 5.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.064077 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.16E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.787E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.12  (KowWin est)
  Log Kaw used:  -11.324  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.444
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8015
   Biowin2 (Non-Linear Model)     :   0.9463
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0946  (months      )
   Biowin4 (Primary Survey Model) :   3.4557  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0499
   Biowin6 (MITI Non-Linear Model):   0.0025
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0666
 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):  3.12E-007 Pa (2.34E-009 mm Hg)
  Log Koa (Koawin est  ): 16.444
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.62 
       Octanol/air (Koa) model:  6.82E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.0529 E-12 cm3/molecule-sec
      Half-Life =     0.592 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.110 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.097E+004
      Log Koc:  4.040 

 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 = 3.243 (BCF = 1751)
       log Kow used: 5.12 (estimated)

 Volatilization from Water:
    Henry LC:  1.16E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  9.42E+009  hours   (3.925E+008 days)
    Half-Life from Model Lake : 1.028E+011  hours   (4.282E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              81.16  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.46  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       0.000252        14.2         1000       
   Water     5.67            1.44e+003    1000       
   Soil      71.9            2.88e+003    1000       
   Sediment  22.4            1.3e+004     0          
     Persistence Time: 3.65e+003 hr

    Click to predict properties on the Chemicalize site


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