ChemSpider 2D Image | 4,4'-bis-(Maleimido)-1,1'-biphenyl | C20H12N2O4

4,4'-bis-(Maleimido)-1,1'-biphenyl

  • Molecular FormulaC20H12N2O4
  • Average mass344.320 Da
  • Monoisotopic mass344.079712 Da
  • ChemSpider ID195423

More details:

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

1,1'-(4,4'-Biphenyldiyl)bis(1H-pyrrol-2,5-dion) [German] [ACD/IUPAC Name]
1,1'-(4,4'-Biphenyldiyl)bis(1H-pyrrole-2,5-dione) [ACD/IUPAC Name]
1,1'-(4,4'-Biphényldiyl)bis(1H-pyrrole-2,5-dione) [French] [ACD/IUPAC Name]
1H-Pyrrole-2,5-dione, 1,1'-[1,1'-biphenyl]-4,4'-diylbis- [ACD/Index Name]
3278-30-6 [RN]
4,4'-bis-(Maleimido)-1,1'-biphenyl
1,1'-([1,1'-Biphenyl]-4,4'-diyl)di(1H-pyrrole-2,5-dione)
1,1'-BIPHENYL-4,4'-DIYLBIS(1H-PYRROLE-2,5-DIONE)
1-{4-[4-(2,5-DIOXOPYRROL-1-YL)PHENYL]PHENYL}PYRROLE-2,5-DIONE
1H-Pyrrole-2,5-dione,1,1'-[1,1'-biphenyl]-4,4'-diylbis-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CBDivE_005056 [DBID]
NSC13696 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 581.4±43.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.9±3.0 kJ/mol
Flash Point: 281.7±20.5 °C
Index of Refraction: 1.696
Molar Refractivity: 91.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.72
ACD/LogD (pH 5.5): 1.20
ACD/BCF (pH 5.5): 4.78
ACD/KOC (pH 5.5): 106.65
ACD/LogD (pH 7.4): 1.20
ACD/BCF (pH 7.4): 4.78
ACD/KOC (pH 7.4): 106.65
Polar Surface Area: 75 Å2
Polarizability: 36.1±0.5 10-24cm3
Surface Tension: 70.1±3.0 dyne/cm
Molar Volume: 236.4±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) =  1.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  685.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  299.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.43E-016  (Modified Grain method)
    Subcooled liquid VP: 3.96E-013 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):  323.9
       log Kow used: 1.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8386 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.56E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.798E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.54  (KowWin est)
  Log Kaw used:  -15.408  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.948
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5836
   Biowin2 (Non-Linear Model)     :   0.1323
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4382  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3510  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2217
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2214
 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):  5.28E-011 Pa (3.96E-013 mm Hg)
  Log Koa (Koawin est  ): 16.948
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.68E+004 
       Octanol/air (Koa) model:  2.18E+004 
   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 =  22.2527 E-12 cm3/molecule-sec
      Half-Life =     0.481 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.768 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    :  7.81E+004
      Log Koc:  4.893 

 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 = 0.486 (BCF = 3.065)
       log Kow used: 1.54 (estimated)

 Volatilization from Water:
    Henry LC:  9.56E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.136E+014  hours   (4.735E+012 days)
    Half-Life from Model Lake :  1.24E+015  hours   (5.166E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  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       0.000547        10.1         1000       
   Water     32.1            900          1000       
   Soil      67.8            1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.2e+003 hr

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