ChemSpider 2D Image | (3aR,6aR)-5-(3-Methoxyphenyl)-3-(4-nitrobenzoyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6(1H,5H)-dione | C19H14N4O6

(3aR,6aR)-5-(3-Methoxyphenyl)-3-(4-nitrobenzoyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6(1H,5H)-dione

  • Molecular FormulaC19H14N4O6
  • Average mass394.338 Da
  • Monoisotopic mass394.091339 Da
  • ChemSpider ID5663600
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(3aR,6aR)-5-(3-Methoxyphenyl)-3-(4-nitrobenzoyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazol-4,6(1H,5H)-dion [German] [ACD/IUPAC Name]
(3aR,6aR)-5-(3-Methoxyphenyl)-3-(4-nitrobenzoyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6(1H,5H)-dione [ACD/IUPAC Name]
(3aR,6aR)-5-(3-Méthoxyphényl)-3-(4-nitrobenzoyl)-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, 3a,6a-dihydro-5-(3-methoxyphenyl)-3-(4-nitrobenzoyl)-, (3aR,6aR)- [ACD/Index Name]
(3aR,6aR)-5-(3-methoxyphenyl)-3-(4-nitrobenzoyl)-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-4,6-dione
(3aR,6aR)-5-(3-methoxyphenyl)-3-[(4-nitrophenyl)carbonyl]-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6(1H,5H)-dione
1212078-58-4 [RN]

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

ZINC04728677 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 717.3±70.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 104.8±3.0 kJ/mol
    Flash Point: 387.6±35.7 °C
    Index of Refraction: 1.737
    Molar Refractivity: 99.4±0.5 cm3
    #H bond acceptors: 10
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 0.51
    ACD/LogD (pH 5.5): 1.41
    ACD/BCF (pH 5.5): 6.93
    ACD/KOC (pH 5.5): 139.16
    ACD/LogD (pH 7.4): 1.41
    ACD/BCF (pH 7.4): 6.93
    ACD/KOC (pH 7.4): 139.16
    Polar Surface Area: 134 Å2
    Polarizability: 39.4±0.5 10-24cm3
    Surface Tension: 70.5±7.0 dyne/cm
    Molar Volume: 247.3±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) =  -0.17
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  676.50  (Adapted Stein & Brown method)
        Melting Pt (deg C):  295.05  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  6.97E-016  (Modified Grain method)
        Subcooled liquid VP: 7.08E-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):  92.9
           log Kow used: -0.17 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  316.67 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Imides
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.96E-016  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  3.893E-018 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -0.17  (KowWin est)
      Log Kaw used:  -14.096  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  13.926
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.3935
       Biowin2 (Non-Linear Model)     :   0.0354
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.0775  (months      )
       Biowin4 (Primary Survey Model) :   3.2253  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.2446
       Biowin6 (MITI Non-Linear Model):   0.0002
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.3560
     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):  9.44E-011 Pa (7.08E-013 mm Hg)
      Log Koa (Koawin est  ): 13.926
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  3.18E+004 
           Octanol/air (Koa) model:  20.7 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  1 
           Mackay model           :  1 
           Octanol/air (Koa) model:  0.999 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 231.6021 E-12 cm3/molecule-sec
          Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.554 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    :  949.9
          Log Koc:  2.978 
    
     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 = 0.500 (BCF = 3.162)
           log Kow used: -0.17 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.96E-016 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 5.932E+012  hours   (2.472E+011 days)
        Half-Life from Model Lake : 6.471E+013  hours   (2.696E+012 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.85  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.76  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       0.00573         1.11         1000       
       Water     49.5            1.44e+003    1000       
       Soil      50.4            2.88e+003    1000       
       Sediment  0.0969          1.3e+004     0          
         Persistence Time: 1.12e+003 hr
    
    
    
    
                        

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