ChemSpider 2D Image | N-(2,6-Dinitrophenyl)-4-nitrobenzamide | C13H8N4O7

N-(2,6-Dinitrophenyl)-4-nitrobenzamide

  • Molecular FormulaC13H8N4O7
  • Average mass332.225 Da
  • Monoisotopic mass332.039307 Da
  • ChemSpider ID2345960

More details:

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

Benzamide, N-(2,6-dinitrophenyl)-4-nitro- [ACD/Index Name]
N-(2,6-Dinitrophenyl)-4-nitrobenzamid [German] [ACD/IUPAC Name]
N-(2,6-Dinitrophenyl)-4-nitrobenzamide [ACD/IUPAC Name]
N-(2,6-Dinitrophényl)-4-nitrobenzamide [French] [ACD/IUPAC Name]
89844-36-0 [RN]
N-(2,6-Dinitro-phenyl)-4-nitro-benzamide

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

BAS 00082604 [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: 453.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.3±3.0 kJ/mol
Flash Point: 228.2±28.7 °C
Index of Refraction: 1.720
Molar Refractivity: 80.5±0.3 cm3
#H bond acceptors: 11
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 3.12
ACD/LogD (pH 5.5): 3.09
ACD/BCF (pH 5.5): 131.53
ACD/KOC (pH 5.5): 1143.91
ACD/LogD (pH 7.4): 3.09
ACD/BCF (pH 7.4): 130.67
ACD/KOC (pH 7.4): 1136.46
Polar Surface Area: 167 Å2
Polarizability: 31.9±0.5 10-24cm3
Surface Tension: 82.0±3.0 dyne/cm
Molar Volume: 203.8±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) =  1.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  545.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.07E-011  (Modified Grain method)
    Subcooled liquid VP: 1.9E-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):  103.9
       log Kow used: 1.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.2226 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.42E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.502E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.75  (KowWin est)
  Log Kaw used:  -10.743  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.493
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1156
   Biowin2 (Non-Linear Model)     :   0.0014
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9020  (months      )
   Biowin4 (Primary Survey Model) :   3.2487  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6549
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0420
 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):  2.53E-007 Pa (1.9E-009 mm Hg)
  Log Koa (Koawin est  ): 12.493
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  11.8 
       Octanol/air (Koa) model:  0.764 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.984 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.3493 E-12 cm3/molecule-sec
      Half-Life =    30.625 Days (12-hr day; 1.5E6 OH/cm3)
   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    :  2485
      Log Koc:  3.395 

 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 = 0.645 (BCF = 4.419)
       log Kow used: 1.75 (estimated)

 Volatilization from Water:
    Henry LC:  4.42E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.414E+009  hours   (1.006E+008 days)
    Half-Life from Model Lake : 2.634E+010  hours   (1.097E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.07  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.98  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       0.0026          735          1000       
   Water     28.9            1.44e+003    1000       
   Soil      71              2.88e+003    1000       
   Sediment  0.0884          1.3e+004     0          
     Persistence Time: 1.67e+003 hr

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