ChemSpider 2D Image | N,N'-[(4,6-Dinitro-1,3-phenylene)bis(imino-4,1-phenylene)]diacetamide | C22H20N6O6

N,N'-[(4,6-Dinitro-1,3-phenylene)bis(imino-4,1-phenylene)]diacetamide

  • Molecular FormulaC22H20N6O6
  • Average mass464.431 Da
  • Monoisotopic mass464.144440 Da
  • ChemSpider ID2642592

More details:

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

Acetamide, N,N'-[(4,6-dinitro-1,3-phenylene)bis(imino-4,1-phenylene)]bis- [ACD/Index Name]
N,N'-[(4,6-Dinitro-1,3-phenylen)bis(imino-4,1-phenylen)]diacetamid [German] [ACD/IUPAC Name]
N,N'-[(4,6-Dinitro-1,3-phenylene)bis(imino-4,1-phenylene)]diacetamide [ACD/IUPAC Name]
N,N'-[(4,6-Dinitro-1,3-phénylène)bis(imino-4,1-phénylène)]diacétamide [French] [ACD/IUPAC Name]
N-{4-[(5-{[4-(acetylamino)phenyl]amino}-2,4-dinitrophenyl)amino]phenyl}acetamide

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

Density: 1.5±0.1 g/cm3
Boiling Point: 736.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 107.5±3.0 kJ/mol
Flash Point: 399.3±32.9 °C
Index of Refraction: 1.748
Molar Refractivity: 126.6±0.3 cm3
#H bond acceptors: 12
#H bond donors: 4
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 4.08
ACD/LogD (pH 5.5): 3.93
ACD/BCF (pH 5.5): 569.64
ACD/KOC (pH 5.5): 3266.27
ACD/LogD (pH 7.4): 3.93
ACD/BCF (pH 7.4): 569.68
ACD/KOC (pH 7.4): 3266.51
Polar Surface Area: 174 Å2
Polarizability: 50.2±0.5 10-24cm3
Surface Tension: 73.7±3.0 dyne/cm
Molar Volume: 311.4±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) =  0.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  907.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.51E-027  (Modified Grain method)
    Subcooled liquid VP: 1.28E-023 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):  34.55
       log Kow used: 0.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.43415 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.01E-032  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.449E-029 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.27  (KowWin est)
  Log Kaw used:  -29.785  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  30.055
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1737
   Biowin2 (Non-Linear Model)     :   0.0106
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6227  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2619  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.8485
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6205
 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):  1.71E-021 Pa (1.28E-023 mm Hg)
  Log Koa (Koawin est  ): 30.055
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.76E+015 
       Octanol/air (Koa) model:  2.79E+017 
   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 = 200.2040 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.641 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    :  1.452E+006
      Log Koc:  6.162 

 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: 0.27 (estimated)

 Volatilization from Water:
    Henry LC:  4.01E-032 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.15E+028  hours   (1.312E+027 days)
    Half-Life from Model Lake : 3.436E+029  hours   (1.432E+028 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       7.78e-008       1.28         1000       
   Water     52.5            4.32e+003    1000       
   Soil      47.4            8.64e+003    1000       
   Sediment  0.105           3.89e+004    0          
     Persistence Time: 1.54e+003 hr

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