ChemSpider 2D Image | 5-(2-Methoxyphenyl)-1-(4-methylphenyl)-4,6-dioxo-N-phenyl-1,3a,4,5,6,6a-hexahydropyrrolo[3,4-c]pyrazole-3-carboxamide | C26H22N4O4

5-(2-Methoxyphenyl)-1-(4-methylphenyl)-4,6-dioxo-N-phenyl-1,3a,4,5,6,6a-hexahydropyrrolo[3,4-c]pyrazole-3-carboxamide

  • Molecular FormulaC26H22N4O4
  • Average mass454.477 Da
  • Monoisotopic mass454.164093 Da
  • ChemSpider ID3049086

More details:

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

5-(2-Methoxyphenyl)-1-(4-methylphenyl)-4,6-dioxo-N-phenyl-1,3a,4,5,6,6a-hexahydropyrrolo[3,4-c]pyrazol-3-carboxamid [German] [ACD/IUPAC Name]
5-(2-Methoxyphenyl)-1-(4-methylphenyl)-4,6-dioxo-N-phenyl-1,3a,4,5,6,6a-hexahydropyrrolo[3,4-c]pyrazole-3-carboxamide [ACD/IUPAC Name]
5-(2-Méthoxyphényl)-1-(4-méthylphényl)-4,6-dioxo-N-phényl-1,3a,4,5,6,6a-hexahydropyrrolo[3,4-c]pyrazole-3-carboxamide [French] [ACD/IUPAC Name]
Pyrrolo[3,4-c]pyrazole-3-carboxamide, 1,3a,4,5,6,6a-hexahydro-5-(2-methoxyphenyl)-1-(4-methylphenyl)-4,6-dioxo-N-phenyl- [ACD/Index Name]
1023163-40-7 [RN]
5-(2-methoxyphenyl)-1-(4-methylphenyl)-4,6-dioxo-N-phenyl-1H,3aH,4H,5H,6H,6aH-pyrrolo[3,4-c]pyrazole-3-carboxamide
5-(2-methoxyphenyl)-1-(4-methylphenyl)-4,6-dioxo-N-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxamide

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.682
    Molar Refractivity: 127.2±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.34
    ACD/LogD (pH 5.5): 3.30
    ACD/BCF (pH 5.5): 190.78
    ACD/KOC (pH 5.5): 1492.82
    ACD/LogD (pH 7.4): 3.30
    ACD/BCF (pH 7.4): 190.69
    ACD/KOC (pH 7.4): 1492.11
    Polar Surface Area: 91 Å2
    Polarizability: 50.4±0.5 10-24cm3
    Surface Tension: 54.7±7.0 dyne/cm
    Molar Volume: 335.7±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) =  2.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  740.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  324.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.63E-018  (Modified Grain method)
    Subcooled liquid VP: 1.37E-014 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):  27.39
       log Kow used: 2.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0020584 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.77E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.229E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.00  (KowWin est)
  Log Kaw used:  -14.140  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.140
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0560
   Biowin2 (Non-Linear Model)     :   0.9796
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0296  (months      )
   Biowin4 (Primary Survey Model) :   3.4109  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1445
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9486
 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):  1.83E-012 Pa (1.37E-014 mm Hg)
  Log Koa (Koawin est  ): 16.140
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.64E+006 
       Octanol/air (Koa) model:  3.39E+003 
   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 =  70.5326 E-12 cm3/molecule-sec
      Half-Life =     0.152 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.820 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    :  1.678E+006
      Log Koc:  6.225 

 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 = 0.839 (BCF = 6.907)
       log Kow used: 2.00 (estimated)

 Volatilization from Water:
    Henry LC:  1.77E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.052E+012  hours   (2.938E+011 days)
    Half-Life from Model Lake : 7.693E+013  hours   (3.205E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.15  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       0.078           3.64         1000       
   Water     26.5            1.44e+003    1000       
   Soil      73.3            2.88e+003    1000       
   Sediment  0.105           1.3e+004     0          
     Persistence Time: 1.38e+003 hr

    Click to predict properties on the Chemicalize site


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