ChemSpider 2D Image | 3-benzoyl-1,5-bis(2-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione | C26H21N3O5

3-benzoyl-1,5-bis(2-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione

  • Molecular FormulaC26H21N3O5
  • Average mass455.462 Da
  • Monoisotopic mass455.148132 Da
  • ChemSpider ID3006930

More details:

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

3-Benzoyl-1,5-bis(2-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazol-4,6(1H,5H)-dion [German] [ACD/IUPAC Name]
3-Benzoyl-1,5-bis(2-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6(1H,5H)-dione [ACD/IUPAC Name]
3-Benzoyl-1,5-bis(2-méthoxyphényl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6(1H,5H)-dione [French] [ACD/IUPAC Name]
3-benzoyl-1,5-bis(2-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
Pyrrolo[3,4-c]pyrazole-4,6(1H,5H)-dione, 3-benzoyl-3a,6a-dihydro-1,5-bis(2-methoxyphenyl)- [ACD/Index Name]
1,5-bis(2-methoxyphenyl)-3-(phenylcarbonyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6(1H,5H)-dione
3-benzoyl-1,5-bis(2-methoxyphenyl)-1H,3aH,4H,5H,6H,6aH-pyrrolo[3,4-c]pyrazole-4,6-dione
958944-02-0 [RN]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 702.6±70.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 102.8±3.0 kJ/mol
    Flash Point: 378.7±35.7 °C
    Index of Refraction: 1.666
    Molar Refractivity: 125.6±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.98
    ACD/LogD (pH 5.5): 3.28
    ACD/BCF (pH 5.5): 183.49
    ACD/KOC (pH 5.5): 1451.76
    ACD/LogD (pH 7.4): 3.28
    ACD/BCF (pH 7.4): 183.49
    ACD/KOC (pH 7.4): 1451.77
    Polar Surface Area: 89 Å2
    Polarizability: 49.8±0.5 10-24cm3
    Surface Tension: 53.4±7.0 dyne/cm
    Molar Volume: 337.5±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) =  2.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  678.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  296.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.86E-016  (Modified Grain method)
    Subcooled liquid VP: 6.15E-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):  21.86
       log Kow used: 2.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.056943 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.51E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.607E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.11  (KowWin est)
  Log Kaw used:  -12.209  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.319
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9294
   Biowin2 (Non-Linear Model)     :   0.9156
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0759  (months      )
   Biowin4 (Primary Survey Model) :   3.3275  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0022
   Biowin6 (MITI Non-Linear Model):   0.0030
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3024
 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):  8.2E-011 Pa (6.15E-013 mm Hg)
  Log Koa (Koawin est  ): 14.319
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.66E+004 
       Octanol/air (Koa) model:  51.2 
   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 =  56.6154 E-12 cm3/molecule-sec
      Half-Life =     0.189 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.267 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    :  2.356E+004
      Log Koc:  4.372 

 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 = 0.922 (BCF = 8.358)
       log Kow used: 2.11 (estimated)

 Volatilization from Water:
    Henry LC:  1.51E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.275E+010  hours   (3.448E+009 days)
    Half-Life from Model Lake : 9.027E+011  hours   (3.761E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.36  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.26  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       0.0955          4.53         1000       
   Water     24.3            1.44e+003    1000       
   Soil      75.4            2.88e+003    1000       
   Sediment  0.111           1.3e+004     0          
     Persistence Time: 1.43e+003 hr

    Click to predict properties on the Chemicalize site


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