ChemSpider 2D Image | 3-Benzoyl-1-phenyl-5-p-tolyl-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-4,6-dione | C25H19N3O3

3-Benzoyl-1-phenyl-5-p-tolyl-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-4,6-dione

  • Molecular FormulaC25H19N3O3
  • Average mass409.437 Da
  • Monoisotopic mass409.142639 Da
  • ChemSpider ID3063247

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

3-Benzoyl-1-phenyl-5-p-tolyl-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-4,6-dione
3-Benzoyl-5-(4-methylphenyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazol-4,6(1H,5H)-dion [German] [ACD/IUPAC Name]
3-Benzoyl-5-(4-methylphenyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6(1H,5H)-dione [ACD/IUPAC Name]
3-Benzoyl-5-(4-méthylphényl)-1-phényl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6(1H,5H)-dione [French] [ACD/IUPAC Name]
Pyrrolo[3,4-c]pyrazole-4,6(1H,5H)-dione, 3-benzoyl-3a,6a-dihydro-5-(4-methylphenyl)-1-phenyl- [ACD/Index Name]
144835-14-3 [RN]
2-(4-methylphenyl)-6-phenyl-4-(phenylcarbonyl)-2,6,3a,6a-tetrahydro-2,5,6-triazapentalene-1,3-dione
3-benzoyl-5-(4-methylphenyl)-1-phenyl-1H,3aH,4H,5H,6H,6aH-pyrrolo[3,4-c]pyrazole-4,6-dione
3-benzoyl-5-(4-methylphenyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
5-(4-methylphenyl)-1-phenyl-3-(phenylcarbonyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6(1H,5H)-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000588815 [DBID]
SMR000212369 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 672.3±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 98.8±3.0 kJ/mol
    Flash Point: 360.4±34.3 °C
    Index of Refraction: 1.691
    Molar Refractivity: 118.4±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.61
    ACD/LogD (pH 5.5): 3.58
    ACD/BCF (pH 5.5): 310.15
    ACD/KOC (pH 5.5): 2113.84
    ACD/LogD (pH 7.4): 3.58
    ACD/BCF (pH 7.4): 310.15
    ACD/KOC (pH 7.4): 2113.84
    Polar Surface Area: 70 Å2
    Polarizability: 46.9±0.5 10-24cm3
    Surface Tension: 55.1±7.0 dyne/cm
    Molar Volume: 309.4±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) =  2.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  643.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  279.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.42E-015  (Modified Grain method)
    Subcooled liquid VP: 5.44E-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):  10.45
       log Kow used: 2.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.06896 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.77E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.341E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.82  (KowWin est)
  Log Kaw used:  -9.710  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.530
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8703
   Biowin2 (Non-Linear Model)     :   0.7144
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2410  (months      )
   Biowin4 (Primary Survey Model) :   3.1760  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2068
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7483
 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):  7.25E-010 Pa (5.44E-012 mm Hg)
  Log Koa (Koawin est  ): 12.530
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.14E+003 
       Octanol/air (Koa) model:  0.832 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.985 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.2313 E-12 cm3/molecule-sec
      Half-Life =     0.178 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.131 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  7.227E+004
      Log Koc:  4.859 

 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 = 1.471 (BCF = 29.6)
       log Kow used: 2.82 (estimated)

 Volatilization from Water:
    Henry LC:  4.77E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.484E+008  hours   (1.035E+007 days)
    Half-Life from Model Lake : 2.709E+009  hours   (1.129E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               4.42  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.31  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       0.0997          4.26         1000       
   Water     16              1.44e+003    1000       
   Soil      83.6            2.88e+003    1000       
   Sediment  0.266           1.3e+004     0          
     Persistence Time: 1.64e+003 hr

    Click to predict properties on the Chemicalize site


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