ChemSpider 2D Image | N~1~-(2-Aminoethyl)-4-nitro-N~3~-{3-[(4-nitrophenyl)amino]propyl}-1,3-benzenediamine | C17H22N6O4

N1-(2-Aminoethyl)-4-nitro-N3-{3-[(4-nitrophenyl)amino]propyl}-1,3-benzenediamine

  • Molecular FormulaC17H22N6O4
  • Average mass374.394 Da
  • Monoisotopic mass374.170258 Da
  • ChemSpider ID2970593

More details:

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

1,3-Benzenediamine, N1-(2-aminoethyl)-4-nitro-N3-[3-[(4-nitrophenyl)amino]propyl]- [ACD/Index Name]
N1-(2-Aminoethyl)-4-nitro-N3-{3-[(4-nitrophenyl)amino]propyl}-1,3-benzenediamine [ACD/IUPAC Name]
N1-(2-Aminoéthyl)-4-nitro-N3-{3-[(4-nitrophényl)amino]propyl}-1,3-benzènediamine [French] [ACD/IUPAC Name]
N1-(2-Aminoethyl)-4-nitro-N3-{3-[(4-nitrophenyl)amino]propyl}-1,3-benzoldiamin [German] [ACD/IUPAC Name]
{5-[(2-aminoethyl)amino]-2-nitrophenyl}{3-[(4-nitrophenyl)amino]propyl}amine
1-N-(2-aminoethyl)-4-nitro-3-N-[3-(4-nitroanilino)propyl]benzene-1,3-diamine
347314-08-3 [RN]
N*1*-(2-Amino-ethyl)-4-nitro-N*3*-[3-(4-nitro-phenylamino)-propyl]-benzene-1,3-diamine
N1-(2-aminoethyl)-4-nitro-N3-{3-[(4-nitrophenyl)amino]propyl}benzene-1,3-diamine
N1-(2-aminoethyl)-4-nitro-N3-{3-[(4-nitrophenyl)amino]propyl}benzene-1,3-diamine

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 674.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 99.0±3.0 kJ/mol
    Flash Point: 361.6±31.5 °C
    Index of Refraction: 1.710
    Molar Refractivity: 105.2±0.3 cm3
    #H bond acceptors: 10
    #H bond donors: 5
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 2
    ACD/LogP: 3.97
    ACD/LogD (pH 5.5): 0.10
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.29
    ACD/LogD (pH 7.4): 1.57
    ACD/BCF (pH 7.4): 4.19
    ACD/KOC (pH 7.4): 38.27
    Polar Surface Area: 154 Å2
    Polarizability: 41.7±0.5 10-24cm3
    Surface Tension: 70.1±3.0 dyne/cm
    Molar Volume: 269.1±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) =  -0.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  695.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  303.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.04E-019  (Modified Grain method)
    Subcooled liquid VP: 1.36E-016 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):  1.16e+005
       log Kow used: -0.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.219 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.91E-031  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.429E-025 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.49  (KowWin est)
  Log Kaw used:  -29.107  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  28.617
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2836
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8196  (months      )
   Biowin4 (Primary Survey Model) :   2.9159  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7367
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0099
 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):  1.81E-014 Pa (1.36E-016 mm Hg)
  Log Koa (Koawin est  ): 28.617
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.65E+008 
       Octanol/air (Koa) model:  1.02E+016 
   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 = 265.1492 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.044 Min
   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    :  4.306E+005
      Log Koc:  5.634 

 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: -0.49 (estimated)

 Volatilization from Water:
    Henry LC:  1.91E-031 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.939E+027  hours   (2.475E+026 days)
    Half-Life from Model Lake : 6.479E+028  hours   (2.7E+027 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       3.36e-014       0.968        1000       
   Water     49.3            1.44e+003    1000       
   Soil      50.6            2.88e+003    1000       
   Sediment  0.096           1.3e+004     0          
     Persistence Time: 1.17e+003 hr

    Click to predict properties on the Chemicalize site


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