ChemSpider 2D Image | N,N'-Dibenzyl-2-methyl-4,6-dinitro-1,3-benzenediamine | C21H20N4O4

N,N'-Dibenzyl-2-methyl-4,6-dinitro-1,3-benzenediamine

  • Molecular FormulaC21H20N4O4
  • Average mass392.408 Da
  • Monoisotopic mass392.148468 Da
  • ChemSpider ID4345184

More details:

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

1,3-Benzenediamine, 2-methyl-4,6-dinitro-N1,N3-bis(phenylmethyl)- [ACD/Index Name]
N,N'-Dibenzyl-2-methyl-4,6-dinitro-1,3-benzenediamine [ACD/IUPAC Name]
N,N'-Dibenzyl-2-méthyl-4,6-dinitro-1,3-benzènediamine [French] [ACD/IUPAC Name]
N,N'-Dibenzyl-2-methyl-4,6-dinitro-1,3-benzoldiamin [German] [ACD/IUPAC Name]
{2-methyl-4,6-dinitro-3-[benzylamino]phenyl}benzylamine
1,3-benzenediamine, 2-methyl-4,6-dinitro-N,N'-bis(phenylmethyl)-
1-N,3-N-dibenzyl-2-methyl-4,6-dinitrobenzene-1,3-diamine
MFCD03768428
N,N'-dibenzyl-2-methyl-4,6-dinitrobenzene-1,3-diamine
N1,N3-dibenzyl-2-methyl-4,6-dinitrobenzene-1,3-diamine

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

A3134/0132524 [DBID]
ZINC04619139 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 595.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.8±3.0 kJ/mol
    Flash Point: 314.0±30.1 °C
    Index of Refraction: 1.703
    Molar Refractivity: 112.4±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 7.59
    ACD/LogD (pH 5.5): 6.27
    ACD/BCF (pH 5.5): 34391.52
    ACD/KOC (pH 5.5): 61485.95
    ACD/LogD (pH 7.4): 6.27
    ACD/BCF (pH 7.4): 34391.52
    ACD/KOC (pH 7.4): 61485.95
    Polar Surface Area: 116 Å2
    Polarizability: 44.5±0.5 10-24cm3
    Surface Tension: 63.5±3.0 dyne/cm
    Molar Volume: 289.7±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) =  2.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  703.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  307.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.91E-020  (Modified Grain method)
    Subcooled liquid VP: 7.21E-017 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):  56.38
       log Kow used: 2.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.012693 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.20E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.508E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.08  (KowWin est)
  Log Kaw used:  -22.046  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.126
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0986
   Biowin2 (Non-Linear Model)     :   0.0088
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8594  (months      )
   Biowin4 (Primary Survey Model) :   2.8962  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.9501
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3711
 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):  9.61E-015 Pa (7.21E-017 mm Hg)
  Log Koa (Koawin est  ): 24.126
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.12E+008 
       Octanol/air (Koa) model:  3.28E+011 
   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 =  27.4538 E-12 cm3/molecule-sec
      Half-Life =     0.390 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.675 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    :  2.477E+006
      Log Koc:  6.394 

 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 = 0.901 (BCF = 7.961)
       log Kow used: 2.08 (estimated)

 Volatilization from Water:
    Henry LC:  2.2E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.279E+020  hours   (2.199E+019 days)
    Half-Life from Model Lake : 5.759E+021  hours   (2.399E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               2.33  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.23  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       4.46e-007       9.35         1000       
   Water     21.5            1.44e+003    1000       
   Soil      78.4            2.88e+003    1000       
   Sediment  0.0938          1.3e+004     0          
     Persistence Time: 1.97e+003 hr

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