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ChemSpider 2D Image | 3,6-Diphenylpyrrolo[3,4-c]pyrrole-1,4-dione | C18H10N2O2

3,6-Diphenylpyrrolo[3,4-c]pyrrole-1,4-dione

  • Molecular FormulaC18H10N2O2
  • Average mass286.284 Da
  • Monoisotopic mass286.074219 Da
  • ChemSpider ID10724457

More details:

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

1,4-diketo-3,6-diphenylpyrrolo[3,4-c]pyrrole
3,6-Diphenylpyrrolo[3,4-c]pyrrol-1,4-dion [German] [ACD/IUPAC Name]
3,6-Diphenylpyrrolo[3,4-c]pyrrole-1,4-dione [ACD/IUPAC Name]
3,6-Diphénylpyrrolo[3,4-c]pyrrole-1,4-dione [French] [ACD/IUPAC Name]
Pyrrolo[3,4-c]pyrrole-1,4-dione, 3,6-diphenyl- [ACD/Index Name]
1,4-dioxo-3,6-diphenylpyrrolo[3,4-c]pyrrole
3,6-Diphenylpyrrolo[3,4-c]pyrrole-1,4(2H,5H)-dione
54660-00-3 [RN]
diphenyl-1H,4H-pyrrolo[3,4-c]pyrrole-1,4-dione
diphenylpyrrolo[3,4-c]pyrrole-1,4-dione
More...

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

Density: 1.3±0.1 g/cm3
Boiling Point: 455.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.5±3.0 kJ/mol
Flash Point: 187.8±36.8 °C
Index of Refraction: 1.712
Molar Refractivity: 83.1±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.12
ACD/LogD (pH 5.5): 2.14
ACD/BCF (pH 5.5): 24.77
ACD/KOC (pH 5.5): 346.27
ACD/LogD (pH 7.4): 2.14
ACD/BCF (pH 7.4): 24.77
ACD/KOC (pH 7.4): 346.27
Polar Surface Area: 59 Å2
Polarizability: 33.0±0.5 10-24cm3
Surface Tension: 56.1±7.0 dyne/cm
Molar Volume: 212.3±7.0 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) =  4.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  497.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.35E-010  (Modified Grain method)
    Subcooled liquid VP: 3.2E-008 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):  0.8731
       log Kow used: 4.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.045257 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.47E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.445E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.95  (KowWin est)
  Log Kaw used:  -7.578  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.528
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8674
   Biowin2 (Non-Linear Model)     :   0.9270
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6105  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4445  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0574
   Biowin6 (MITI Non-Linear Model):   0.0106
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3181
 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):  4.27E-006 Pa (3.2E-008 mm Hg)
  Log Koa (Koawin est  ): 12.528
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.703 
       Octanol/air (Koa) model:  0.828 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.962 
       Mackay model           :  0.983 
       Octanol/air (Koa) model:  0.985 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.0665 E-12 cm3/molecule-sec
      Half-Life =     0.485 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.817 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.972 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.195E+006
      Log Koc:  6.342 

 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 = 3.112 (BCF = 1293)
       log Kow used: 4.95 (estimated)

 Volatilization from Water:
    Henry LC:  6.47E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.531E+006  hours   (6.38E+004 days)
    Half-Life from Model Lake :  1.67E+007  hours   (6.96E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              76.05  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    75.39  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       0.0882          10.8         1000       
   Water     9.4             900          1000       
   Soil      71.2            1.8e+003     1000       
   Sediment  19.3            8.1e+003     0          
     Persistence Time: 1.9e+003 hr

Click to predict properties on the Chemicalize site


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