ChemSpider 2D Image | Bis(3-ethyl-5-methyl-4-maleimidophenyl)methane | C27H26N2O4

Bis(3-ethyl-5-methyl-4-maleimidophenyl)methane

  • Molecular FormulaC27H26N2O4
  • Average mass442.506 Da
  • Monoisotopic mass442.189270 Da
  • ChemSpider ID9125524

More details:

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

1-(4-{[4-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)-3-ethyl-5-methylphenyl]methyl}-2-ethyl-6-methylphenyl)-2,5-dihydro-1H-pyrrole-2,5-dione
1,1'-[Methylenbis(2-ethyl-6-methyl-4,1-phenylen)]bis(1H-pyrrol-2,5-dion) [German] [ACD/IUPAC Name]
1,1'-[Methylenebis(2-ethyl-6-methyl-4,1-phenylene)]bis(1H-pyrrole-2,5-dione) [ACD/IUPAC Name]
1,1'-[Méthylènebis(2-éthyl-6-méthyl-4,1-phénylène)]bis(1H-pyrrole-2,5-dione) [French] [ACD/IUPAC Name]
105391-33-1 [RN]
1H-Pyrrole-2,5-dione, 1,1'-[methylenebis(2-ethyl-6-methyl-4,1-phenylene)]bis- [ACD/Index Name]
Bis(3-ethyl-5-methyl-4-maleimidophenyl)methane
[105391-33-1] [RN]
1-(4-{[4-(2,5-DIOXOPYRROL-1-YL)-3-ETHYL-5-METHYLPHENYL]METHYL}-2-ETHYL-6-METHYLPHENYL)PYRROLE-2,5-DIONE
1,1-(methylenebis(2-ethyl-6-methyl-4,1-phenylene))bis(1h-pyrrole-2,5-dione)
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 618.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.7±3.0 kJ/mol
Flash Point: 266.8±23.9 °C
Index of Refraction: 1.633
Molar Refractivity: 124.5±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.85
ACD/LogD (pH 5.5): 3.12
ACD/BCF (pH 5.5): 138.91
ACD/KOC (pH 5.5): 1189.51
ACD/LogD (pH 7.4): 3.12
ACD/BCF (pH 7.4): 138.91
ACD/KOC (pH 7.4): 1189.54
Polar Surface Area: 75 Å2
Polarizability: 49.3±0.5 10-24cm3
Surface Tension: 56.8±3.0 dyne/cm
Molar Volume: 348.7±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) =  4.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  753.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  330.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.13E-018  (Modified Grain method)
    Subcooled liquid VP: 6.2E-015 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):  0.3429
       log Kow used: 4.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00045808 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.90E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.617E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.32  (KowWin est)
  Log Kaw used:  -14.926  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.246
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8102
   Biowin2 (Non-Linear Model)     :   0.4038
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8470  (months      )
   Biowin4 (Primary Survey Model) :   2.8666  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6301
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1078
 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):  8.27E-013 Pa (6.2E-015 mm Hg)
  Log Koa (Koawin est  ): 19.246
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.63E+006 
       Octanol/air (Koa) model:  4.33E+006 
   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 =  40.8034 E-12 cm3/molecule-sec
      Half-Life =     0.262 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.146 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.350000 E-17 cm3/molecule-sec
      Half-Life =     3.274 Days (at 7E11 mol/cm3)
      Half-Life =     78.583 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    :  3.936E+006
      Log Koc:  6.595 

 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 = 2.623 (BCF = 419.5)
       log Kow used: 4.32 (estimated)

 Volatilization from Water:
    Henry LC:  2.9E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.247E+013  hours   (1.77E+012 days)
    Half-Life from Model Lake : 4.633E+014  hours   (1.93E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              46.35  percent
    Total biodegradation:        0.45  percent
    Total sludge adsorption:    45.90  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       0.035           5.82         1000       
   Water     9.1             1.44e+003    1000       
   Soil      85              2.88e+003    1000       
   Sediment  5.89            1.3e+004     0          
     Persistence Time: 2.57e+003 hr

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