ChemSpider 2D Image | N-(4-vinylphenyl)maleimide | C12H9NO2

N-(4-vinylphenyl)maleimide

  • Molecular FormulaC12H9NO2
  • Average mass199.205 Da
  • Monoisotopic mass199.063324 Da
  • ChemSpider ID2016876

More details:

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

1-(4-Vinylphenyl)-1H-pyrrol-2,5-dion [German] [ACD/IUPAC Name]
1-(4-Vinylphenyl)-1H-pyrrole-2,5-dione [ACD/IUPAC Name]
1-(4-Vinylphényl)-1H-pyrrole-2,5-dione [French] [ACD/IUPAC Name]
19007-91-1 [RN]
1H-Pyrrole-2,5-dione, 1-(4-ethenylphenyl)- [ACD/Index Name]
N-(4-vinylphenyl)maleimide
1-(4-ethenylphenyl)-2,5-dihydro-1H-pyrrole-2,5-dione
1-(4-vinylphenyl)azoline-2,5-dione
1H-PYRROLE-2,5-DIONE, 1-(ETHENYLPHENYL)-
1H-Pyrrole-2,5-dione,1-(4-ethenylphenyl)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02516944 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 361.0±21.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.7±3.0 kJ/mol
    Flash Point: 169.0±14.4 °C
    Index of Refraction: 1.654
    Molar Refractivity: 57.2±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.57
    ACD/LogD (pH 5.5): 1.17
    ACD/BCF (pH 5.5): 4.57
    ACD/KOC (pH 5.5): 103.23
    ACD/LogD (pH 7.4): 1.17
    ACD/BCF (pH 7.4): 4.57
    ACD/KOC (pH 7.4): 103.23
    Polar Surface Area: 37 Å2
    Polarizability: 22.7±0.5 10-24cm3
    Surface Tension: 55.4±3.0 dyne/cm
    Molar Volume: 156.2±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) =  1.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  409.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  167.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.65E-007  (Modified Grain method)
    Subcooled liquid VP: 4.89E-006 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):  1315
       log Kow used: 1.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  219.85 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.67E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.289E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.79  (KowWin est)
  Log Kaw used:  -6.166  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.956
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6527
   Biowin2 (Non-Linear Model)     :   0.5449
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7589  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5603  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1833
   Biowin6 (MITI Non-Linear Model):   0.0690
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0867
 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):  0.000652 Pa (4.89E-006 mm Hg)
  Log Koa (Koawin est  ): 7.956
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0046 
       Octanol/air (Koa) model:  2.22E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.143 
       Mackay model           :  0.269 
       Octanol/air (Koa) model:  0.00177 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.2295 E-12 cm3/molecule-sec
      Half-Life =     0.266 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.190 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): 0.206 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  115.6
      Log Koc:  2.063 

 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 = 0.676 (BCF = 4.741)
       log Kow used: 1.79 (estimated)

 Volatilization from Water:
    Henry LC:  1.67E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.948E+004  hours   (2062 days)
    Half-Life from Model Lake : 5.399E+005  hours   (2.25E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.09  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.00  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       0.212           4.18         1000       
   Water     29.3            360          1000       
   Soil      70.4            720          1000       
   Sediment  0.0846          3.24e+003    0          
     Persistence Time: 524 hr

    Click to predict properties on the Chemicalize site


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