ChemSpider 2D Image | N,N'-Dimethyl-N,N'-dinitroso-1,4-benzenediamine | C8H10N4O2

N,N'-Dimethyl-N,N'-dinitroso-1,4-benzenediamine

  • Molecular FormulaC8H10N4O2
  • Average mass194.191 Da
  • Monoisotopic mass194.080383 Da
  • ChemSpider ID214497

More details:

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

1,4-Benzenediamine, N1,N4-dimethyl-N1,N4-dinitroso- [ACD/Index Name]
6947-38-2 [RN]
N,N'-Dimethyl-N,N'-dinitroso-1,4-benzenediamine [ACD/IUPAC Name]
N,N'-Diméthyl-N,N'-dinitroso-1,4-benzènediamine [French] [ACD/IUPAC Name]
N,N'-Dimethyl-N,N'-dinitroso-1,4-benzoldiamin [German] [ACD/IUPAC Name]
BNN3
N,N-Dimethyl-N,N-dinitroso-p-phenylenediamine
N,N'-DIMETHYL-N,N'-DINITROSO-P-PHENYLENEDIAMINE

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

NSC56933 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 430.9±41.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.6±3.0 kJ/mol
    Flash Point: 214.4±27.6 °C
    Index of Refraction: 1.581
    Molar Refractivity: 52.2±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.99
    ACD/LogD (pH 5.5): 1.14
    ACD/BCF (pH 5.5): 4.31
    ACD/KOC (pH 5.5): 98.99
    ACD/LogD (pH 7.4): 1.14
    ACD/BCF (pH 7.4): 4.31
    ACD/KOC (pH 7.4): 98.99
    Polar Surface Area: 65 Å2
    Polarizability: 20.7±0.5 10-24cm3
    Surface Tension: 48.0±7.0 dyne/cm
    Molar Volume: 156.7±7.0 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) =  0.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  386.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  126.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.88E-006  (Modified Grain method)
    Subcooled liquid VP: 4.01E-005 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):  6634
       log Kow used: 0.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2021.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.32E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.494E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.99  (KowWin est)
  Log Kaw used:  -6.753  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.743
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3939
   Biowin2 (Non-Linear Model)     :   0.0019
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9998  (months      )
   Biowin4 (Primary Survey Model) :   3.6045  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2410
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2952
 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):  0.00535 Pa (4.01E-005 mm Hg)
  Log Koa (Koawin est  ): 7.743
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000561 
       Octanol/air (Koa) model:  1.36E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0199 
       Mackay model           :  0.043 
       Octanol/air (Koa) model:  0.00109 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.0249 E-12 cm3/molecule-sec
      Half-Life =     1.185 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.222 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0314 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1421
      Log Koc:  3.153 

 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: 0.99 (estimated)

 Volatilization from Water:
    Henry LC:  4.32E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.889E+005  hours   (7869 days)
    Half-Life from Model Lake :  2.06E+006  hours   (8.585E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       0.0458          28.4         1000       
   Water     43.6            1.44e+003    1000       
   Soil      56.2            2.88e+003    1000       
   Sediment  0.0931          1.3e+004     0          
     Persistence Time: 1.25e+003 hr

    Click to predict properties on the Chemicalize site


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