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ChemSpider 2D Image | 2,3,5,6-Tetraphenyl-2,5-dihydropyrrolo[3,4-c]pyrrole-1,4-dione | C30H20N2O2

2,3,5,6-Tetraphenyl-2,5-dihydropyrrolo[3,4-c]pyrrole-1,4-dione

  • Molecular FormulaC30H20N2O2
  • Average mass440.492 Da
  • Monoisotopic mass440.152466 Da
  • ChemSpider ID14294505

More details:

Date of deprecation: 11:53, May 7, 2024
Reason for deprecation: Deprecate record:

If you believe this record was deprecated in error, please use the Comment on this record button to contact the ChemSpider team.

Common reasons for deprecation are:
  • Chemically impossible structures (eg. incorrect valence atoms)
  • Lack of any linking data sources
  • Poor depiction of a structure that is already in ChemSpider

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

2,3,5,6-Tetraphenyl-2,5-dihydropyrrolo[3,4-c]pyrrol-1,4-dion [German] [ACD/IUPAC Name]
2,3,5,6-Tetraphenyl-2,5-dihydropyrrolo[3,4-c]pyrrole-1,4-dione [ACD/IUPAC Name]
2,3,5,6-Tétraphényl-2,5-dihydropyrrolo[3,4-c]pyrrole-1,4-dione [French] [ACD/IUPAC Name]
Pyrrolo[3,4-c]pyrrole-1,4-dione, 2,5-dihydro-2,3,5,6-tetraphenyl- [ACD/Index Name]
128318-54-7 [RN]

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

Density: 1.4±0.0 g/cm3
Boiling Point: 655.3±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.0 mmHg at 25°C
Enthalpy of Vaporization: 96.5±0.0 kJ/mol
Flash Point: 295.1±0.0 °C
Index of Refraction: 1.754
Molar Refractivity: 131.5±0.0 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.20
ACD/LogD (pH 5.5): 2.20
ACD/BCF (pH 5.5): 27.85
ACD/KOC (pH 5.5): 376.55
ACD/LogD (pH 7.4): 2.20
ACD/BCF (pH 7.4): 27.85
ACD/KOC (pH 7.4): 376.55
Polar Surface Area: 41 Å2
Polarizability: 52.1±0.0 10-24cm3
Surface Tension: 70.1±0.0 dyne/cm
Molar Volume: 321.4±0.0 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) =  4.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  663.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  288.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.84E-015  (Modified Grain method)
    Subcooled liquid VP: 1.57E-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):  0.4834
       log Kow used: 4.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.015894 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.39E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.206E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.16  (KowWin est)
  Log Kaw used:  -11.245  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.405
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4705
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2053  (months      )
   Biowin4 (Primary Survey Model) :   3.6426  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1807
   Biowin6 (MITI Non-Linear Model):   0.0024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3355
 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):  2.09E-010 Pa (1.57E-012 mm Hg)
  Log Koa (Koawin est  ): 15.405
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.43E+004 
       Octanol/air (Koa) model:  624 
   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 =  43.9344 E-12 cm3/molecule-sec
      Half-Life =     0.243 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.921 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    :  7.654E+006
      Log Koc:  6.884 

 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 = 2.500 (BCF = 316)
       log Kow used: 4.16 (estimated)

 Volatilization from Water:
    Henry LC:  1.39E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.841E+009  hours   (3.684E+008 days)
    Half-Life from Model Lake : 9.644E+010  hours   (4.018E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              37.86  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    37.48  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       0.00625         0.227        1000       
   Water     13              1.44e+003    1000       
   Soil      81.3            2.88e+003    1000       
   Sediment  5.74            1.3e+004     0          
     Persistence Time: 1.71e+003 hr

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