ChemSpider 2D Image | 3,3'-(3,6-Dioxo-2,3,5,6-tetrahydropyrrolo[3,4-c]pyrrole-1,4-diyl)dibenzonitrile | C20H10N4O2

3,3'-(3,6-Dioxo-2,3,5,6-tetrahydropyrrolo[3,4-c]pyrrole-1,4-diyl)dibenzonitrile

  • Molecular FormulaC20H10N4O2
  • Average mass338.319 Da
  • Monoisotopic mass338.080383 Da
  • ChemSpider ID9046744

More details:

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

3,3'-(3,6-Dioxo-2,3,5,6-tetrahydropyrrolo[3,4-c]pyrrol-1,4-diyl)dibenzonitril [German] [ACD/IUPAC Name]
3,3'-(3,6-Dioxo-2,3,5,6-tetrahydropyrrolo[3,4-c]pyrrole-1,4-diyl)dibenzonitrile [ACD/IUPAC Name]
3,3'-(3,6-Dioxo-2,3,5,6-tétrahydropyrrolo[3,4-c]pyrrole-1,4-diyl)dibenzonitrile [French] [ACD/IUPAC Name]
Benzonitrile, 3,3'-(2,3,5,6-tetrahydro-3,6-dioxopyrrolo[3,4-c]pyrrole-1,4-diyl)bis- [ACD/Index Name]
3-[4-(3-cyanophenyl)-3,6-dioxo-2,5-dihydropyrrolo[3,4-c]pyrrol-1-yl]benzonitrile
84632-50-8 [RN]
MFCD28167992
pigment orange 71

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 751.7±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.5 mmHg at 25°C
    Enthalpy of Vaporization: 109.5±3.0 kJ/mol
    Flash Point: 408.4±32.9 °C
    Index of Refraction: 1.740
    Molar Refractivity: 90.7±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.41
    ACD/LogD (pH 5.5): 1.90
    ACD/BCF (pH 5.5): 16.48
    ACD/KOC (pH 5.5): 258.50
    ACD/LogD (pH 7.4): 1.83
    ACD/BCF (pH 7.4): 14.01
    ACD/KOC (pH 7.4): 219.75
    Polar Surface Area: 106 Å2
    Polarizability: 36.0±0.5 10-24cm3
    Surface Tension: 84.1±5.0 dyne/cm
    Molar Volume: 225.0±5.0 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) =  0.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  654.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  284.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.72E-015  (Modified Grain method)
    Subcooled liquid VP: 2.79E-012 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):  192.4
       log Kow used: 0.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  406.13 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.91E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.607E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.00  (KowWin est)
  Log Kaw used:  -16.697  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.697
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.6208
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1783  (months      )
   Biowin4 (Primary Survey Model) :   3.6401  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1679
   Biowin6 (MITI Non-Linear Model):   0.0173
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0631
 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):  3.72E-010 Pa (2.79E-012 mm Hg)
  Log Koa (Koawin est  ): 16.697
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.06E+003 
       Octanol/air (Koa) model:  1.22E+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 =  27.0824 E-12 cm3/molecule-sec
      Half-Life =     0.395 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.739 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   116.639999 E-17 cm3/molecule-sec
      Half-Life =     0.010 Days (at 7E11 mol/cm3)
      Half-Life =     14.148 Min
   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    :  5.487E+004
      Log Koc:  4.739 

 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: 0.00 (estimated)

 Volatilization from Water:
    Henry LC:  4.91E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.193E+015  hours   (9.139E+013 days)
    Half-Life from Model Lake : 2.393E+016  hours   (9.97E+014 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       3.71e-006       0.23         1000       
   Water     48.8            1.44e+003    1000       
   Soil      51.1            2.88e+003    1000       
   Sediment  0.0957          1.3e+004     0          
     Persistence Time: 1.18e+003 hr

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