ChemSpider 2D Image | N-(3,5-Dichlorophenyl)-2-methyl-3-nitrobenzamide | C14H10Cl2N2O3

N-(3,5-Dichlorophenyl)-2-methyl-3-nitrobenzamide

  • Molecular FormulaC14H10Cl2N2O3
  • Average mass325.147 Da
  • Monoisotopic mass324.006836 Da
  • ChemSpider ID698962

More details:

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

Benzamide, N-(3,5-dichlorophenyl)-2-methyl-3-nitro- [ACD/Index Name]
N-(3,5-Dichlorophenyl)-2-methyl-3-nitrobenzamide [ACD/IUPAC Name]
N-(3,5-Dichlorophényl)-2-méthyl-3-nitrobenzamide [French] [ACD/IUPAC Name]
N-(3,5-dichlorophenyl)-3-nitro-2-methylbenzamide
N-(3,5-Dichlorphenyl)-2-methyl-3-nitrobenzamid [German] [ACD/IUPAC Name]
331846-06-1 [RN]
benzamide compound 3
MFCD01212213
N-(3,5-Dichloro-phenyl)-2-methyl-3-nitro-benzamide

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

ZINC00304714 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 392.7±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.2±3.0 kJ/mol
    Flash Point: 191.3±27.9 °C
    Index of Refraction: 1.667
    Molar Refractivity: 82.0±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 5.27
    ACD/LogD (pH 5.5): 4.66
    ACD/BCF (pH 5.5): 2033.50
    ACD/KOC (pH 5.5): 8121.53
    ACD/LogD (pH 7.4): 4.66
    ACD/BCF (pH 7.4): 2033.19
    ACD/KOC (pH 7.4): 8120.27
    Polar Surface Area: 75 Å2
    Polarizability: 32.5±0.5 10-24cm3
    Surface Tension: 59.4±3.0 dyne/cm
    Molar Volume: 220.3±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) =  4.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  483.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.15E-010  (Modified Grain method)
    Subcooled liquid VP: 7.3E-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):  0.6804
       log Kow used: 4.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.31497 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.92E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.753E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.35  (KowWin est)
  Log Kaw used:  -9.923  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.273
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1877
   Biowin2 (Non-Linear Model)     :   0.0075
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7688  (months      )
   Biowin4 (Primary Survey Model) :   3.0765  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2130
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6948
 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):  9.73E-006 Pa (7.3E-008 mm Hg)
  Log Koa (Koawin est  ): 14.273
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.308 
       Octanol/air (Koa) model:  46 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.918 
       Mackay model           :  0.961 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.8603 E-12 cm3/molecule-sec
      Half-Life =     1.559 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.709 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.939 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1854
      Log Koc:  3.268 

 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 = 2.653 (BCF = 449.3)
       log Kow used: 4.35 (estimated)

 Volatilization from Water:
    Henry LC:  2.92E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.616E+008  hours   (1.506E+007 days)
    Half-Life from Model Lake : 3.944E+009  hours   (1.643E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              47.97  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    47.51  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       0.000229        37.4         1000       
   Water     7.97            1.44e+003    1000       
   Soil      86.5            2.88e+003    1000       
   Sediment  5.54            1.3e+004     0          
     Persistence Time: 3.03e+003 hr

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