ChemSpider 2D Image | 4-Chloro-N-(2-cyanophenyl)-3,5-dinitrobenzamide | C14H7ClN4O5

4-Chloro-N-(2-cyanophenyl)-3,5-dinitrobenzamide

  • Molecular FormulaC14H7ClN4O5
  • Average mass346.682 Da
  • Monoisotopic mass346.010498 Da
  • ChemSpider ID3071678

More details:

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

4-Chlor-N-(2-cyanphenyl)-3,5-dinitrobenzamid [German] [ACD/IUPAC Name]
4-Chloro-N-(2-cyanophenyl)-3,5-dinitrobenzamide [ACD/IUPAC Name]
4-Chloro-N-(2-cyanophényl)-3,5-dinitrobenzamide [French] [ACD/IUPAC Name]
Benzamide, 4-chloro-N-(2-cyanophenyl)-3,5-dinitro- [ACD/Index Name]
(4-chloro-3,5-dinitrophenyl)-N-(2-cyanophenyl)carboxamide
349436-71-1 [RN]
4-Chloro-N-(2-cyano-phenyl)-3,5-dinitro-benzamide
MFCD02861039

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

ZINC04524487 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 481.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.6±3.0 kJ/mol
    Flash Point: 244.9±28.7 °C
    Index of Refraction: 1.681
    Molar Refractivity: 81.3±0.4 cm3
    #H bond acceptors: 9
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.19
    ACD/LogD (pH 5.5): 2.31
    ACD/BCF (pH 5.5): 33.28
    ACD/KOC (pH 5.5): 427.71
    ACD/LogD (pH 7.4): 2.30
    ACD/BCF (pH 7.4): 33.18
    ACD/KOC (pH 7.4): 426.52
    Polar Surface Area: 145 Å2
    Polarizability: 32.2±0.5 10-24cm3
    Surface Tension: 83.4±5.0 dyne/cm
    Molar Volume: 215.1±5.0 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) =  2.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  555.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.25E-012  (Modified Grain method)
    Subcooled liquid VP: 1.06E-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):  10.24
       log Kow used: 2.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.658 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.36E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.339E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.51  (KowWin est)
  Log Kaw used:  -14.255  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.765
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3071
   Biowin2 (Non-Linear Model)     :   0.1664
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7507  (months      )
   Biowin4 (Primary Survey Model) :   3.1057  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4407
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1348
 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):  1.41E-007 Pa (1.06E-009 mm Hg)
  Log Koa (Koawin est  ): 16.765
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  21.2 
       Octanol/air (Koa) model:  1.43E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.1942 E-12 cm3/molecule-sec
      Half-Life =     4.875 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    58.495 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  493.5
      Log Koc:  2.693 

 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 = 1.236 (BCF = 17.2)
       log Kow used: 2.51 (estimated)

 Volatilization from Water:
    Henry LC:  1.36E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.016E+012  hours   (3.34E+011 days)
    Half-Life from Model Lake : 8.744E+013  hours   (3.644E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               3.12  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.02  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       1.04e-006       117          1000       
   Water     14.6            1.44e+003    1000       
   Soil      85.3            2.88e+003    1000       
   Sediment  0.127           1.3e+004     0          
     Persistence Time: 2.38e+003 hr

    Click to predict properties on the Chemicalize site


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