ChemSpider 2D Image | 4,4'-di(methacryloylamino)azobenzene | C20H20N4O2

4,4'-di(methacryloylamino)azobenzene

  • Molecular FormulaC20H20N4O2
  • Average mass348.398 Da
  • Monoisotopic mass348.158630 Da
  • ChemSpider ID116388

  • Double-bond stereo - Double-bond stereo

More details:

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

4,4'-di(methacryloylamino)azobenzene
2-Propenamide, N,N'-[(E)-1,2-diazenediyldi-4,1-phenylene]bis[2-methyl- [ACD/Index Name]
bis(methacryloylamino)azobenzene
N,N'-[(E)-1,2-Diazendiyldi-4,1-phenylen]bis(2-methylacrylamid) [German] [ACD/IUPAC Name]
N,N'-[(E)-1,2-Diazenediyldi-4,1-phenylene]bis(2-methylacrylamide) [ACD/IUPAC Name]
N,N'-[(E)-1,2-Diazènediyldi-4,1-phénylène]bis(2-méthylacrylamide) [French] [ACD/IUPAC Name]
2-methyl-N-[4-[4-(2-methylprop-2-enoylamino)phenyl]diazenylphenyl]prop-2-enamide
2-Propenamide, N,N'-(azodi-4,1-phenylene)bis(2-methyl-
76961-11-0 [RN]
DMAAB

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

Density: 1.1±0.1 g/cm3
Boiling Point: 623.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.3±3.0 kJ/mol
Flash Point: 330.8±31.5 °C
Index of Refraction: 1.584
Molar Refractivity: 102.8±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.86
ACD/LogD (pH 5.5): 4.25
ACD/BCF (pH 5.5): 1006.78
ACD/KOC (pH 5.5): 4910.22
ACD/LogD (pH 7.4): 4.25
ACD/BCF (pH 7.4): 1006.78
ACD/KOC (pH 7.4): 4910.22
Polar Surface Area: 83 Å2
Polarizability: 40.8±0.5 10-24cm3
Surface Tension: 40.9±7.0 dyne/cm
Molar Volume: 307.4±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) =  4.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  577.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.02E-012  (Modified Grain method)
    Subcooled liquid VP: 2.77E-010 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):  0.6981
       log Kow used: 4.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.41556 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.09E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.698E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.13  (KowWin est)
  Log Kaw used:  -12.068  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.198
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7601
   Biowin2 (Non-Linear Model)     :   0.0084
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0205  (months      )
   Biowin4 (Primary Survey Model) :   3.7031  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0257
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5163
 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):  3.69E-008 Pa (2.77E-010 mm Hg)
  Log Koa (Koawin est  ): 16.198
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  81.2 
       Octanol/air (Koa) model:  3.87E+003 
   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 =  70.0608 E-12 cm3/molecule-sec
      Half-Life =     0.153 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.832 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.275000 E-17 cm3/molecule-sec
      Half-Life =     0.504 Days (at 7E11 mol/cm3)
      Half-Life =     12.090 Hrs
   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    :  5768
      Log Koc:  3.761 

 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 = 1.000 (BCF = 10)
       log Kow used: 4.13 (estimated)

 Volatilization from Water:
    Henry LC:  2.09E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.229E+010  hours   (2.179E+009 days)
    Half-Life from Model Lake : 5.704E+011  hours   (2.377E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              36.33  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    35.96  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       0.000514        2.81         1000       
   Water     8.35            1.44e+003    1000       
   Soil      88.2            2.88e+003    1000       
   Sediment  3.43            1.3e+004     0          
     Persistence Time: 2.94e+003 hr

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