ChemSpider 2D Image | 4,5-Dinitro-1,2-benzenediamine | C6H6N4O4

4,5-Dinitro-1,2-benzenediamine

  • Molecular FormulaC6H6N4O4
  • Average mass198.136 Da
  • Monoisotopic mass198.038910 Da
  • ChemSpider ID3641324

More details:

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

1,2-Benzenediamine, 4,5-dinitro- [ACD/Index Name]
32690-28-1 [RN]
4,5-Dinitro-1,2-benzenediamine [ACD/IUPAC Name]
4,5-Dinitro-1,2-benzènediamine [French] [ACD/IUPAC Name]
4,5-Dinitro-1,2-benzoldiamin [German] [ACD/IUPAC Name]
[32690-28-1] [RN]
4,5-Dinitrobenzene-1,2-diamine
4,5-dinitro-o-phenylenediamine
53903-49-4 [RN]
MFCD03427595 [MDL number]

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

NSC170936 [DBID]
ZINC05011193 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 541.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.9±3.0 kJ/mol
Flash Point: 281.0±28.7 °C
Index of Refraction: 1.747
Molar Refractivity: 47.8±0.3 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.53
ACD/LogD (pH 5.5): 1.31
ACD/BCF (pH 5.5): 5.79
ACD/KOC (pH 5.5): 122.36
ACD/LogD (pH 7.4): 1.31
ACD/BCF (pH 7.4): 5.79
ACD/KOC (pH 7.4): 122.36
Polar Surface Area: 144 Å2
Polarizability: 19.0±0.5 10-24cm3
Surface Tension: 97.6±3.0 dyne/cm
Molar Volume: 117.7±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) =  -1.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  542.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.52E-014  (Modified Grain method)
    Subcooled liquid VP: 9.4E-012 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):  1e+006
       log Kow used: -1.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7011.6 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Anilines (amino-ortho)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.90E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.446E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.83  (KowWin est)
  Log Kaw used:  -21.926  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.096
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1198
   Biowin2 (Non-Linear Model)     :   0.0021
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3196  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2353  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3761
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5622
 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):  1.25E-009 Pa (9.4E-012 mm Hg)
  Log Koa (Koawin est  ): 20.096
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.39E+003 
       Octanol/air (Koa) model:  3.06E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.7124 E-12 cm3/molecule-sec
      Half-Life =     2.270 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.237 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  430.5
      Log Koc:  2.634 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -1.83 (estimated)

 Volatilization from Water:
    Henry LC:  2.9E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.849E+020  hours   (1.187E+019 days)
    Half-Life from Model Lake : 3.108E+021  hours   (1.295E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       5.91e-012       54.5         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr

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