ChemSpider 2D Image | (3aS,6aS)-5-(2-Methoxy-5-nitrophenyl)-3-(4-nitrophenyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6(1H,5H)-dione | C24H17N5O7

(3aS,6aS)-5-(2-Methoxy-5-nitrophenyl)-3-(4-nitrophenyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6(1H,5H)-dione

  • Molecular FormulaC24H17N5O7
  • Average mass487.421 Da
  • Monoisotopic mass487.112793 Da
  • ChemSpider ID17477169

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(3aS,6aS)-5-(2-Methoxy-5-nitrophenyl)-3-(4-nitrophenyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazol-4,6(1H,5H)-dion [German] [ACD/IUPAC Name]
(3aS,6aS)-5-(2-Methoxy-5-nitrophenyl)-3-(4-nitrophenyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6(1H,5H)-dione [ACD/IUPAC Name]
(3aS,6aS)-5-(2-Méthoxy-5-nitrophényl)-3-(4-nitrophényl)-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, 3a,6a-dihydro-5-(2-methoxy-5-nitrophenyl)-3-(4-nitrophenyl)-1-phenyl-, (3aS,6aS)- [ACD/Index Name]
(3aS,6aS)-5-(2-methoxy-5-nitrophenyl)-3-(4-nitrophenyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
956989-01-8 [RN]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 784.8±70.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.7 mmHg at 25°C
    Enthalpy of Vaporization: 114.2±3.0 kJ/mol
    Flash Point: 428.4±35.7 °C
    Index of Refraction: 1.735
    Molar Refractivity: 125.6±0.5 cm3
    #H bond acceptors: 12
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 2.07
    ACD/LogD (pH 5.5): 3.51
    ACD/BCF (pH 5.5): 273.21
    ACD/KOC (pH 5.5): 1930.42
    ACD/LogD (pH 7.4): 3.51
    ACD/BCF (pH 7.4): 273.21
    ACD/KOC (pH 7.4): 1930.43
    Polar Surface Area: 154 Å2
    Polarizability: 49.8±0.5 10-24cm3
    Surface Tension: 71.1±7.0 dyne/cm
    Molar Volume: 313.0±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) =  2.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  732.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  321.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.04E-017  (Modified Grain method)
    Subcooled liquid VP: 2.27E-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):  1.111
       log Kow used: 2.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0020927 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.21E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.004E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.93  (KowWin est)
  Log Kaw used:  -14.306  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.236
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1654
   Biowin2 (Non-Linear Model)     :   0.0075
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7467  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0097  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7940
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3417
 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):  3.03E-012 Pa (2.27E-014 mm Hg)
  Log Koa (Koawin est  ): 17.236
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.91E+005 
       Octanol/air (Koa) model:  4.23E+004 
   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 =  39.6635 E-12 cm3/molecule-sec
      Half-Life =     0.270 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.236 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    :  2.501E+005
      Log Koc:  5.398 

 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 = 1.554 (BCF = 35.81)
       log Kow used: 2.93 (estimated)

 Volatilization from Water:
    Henry LC:  1.21E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.068E+013  hours   (4.451E+011 days)
    Half-Life from Model Lake : 1.165E+014  hours   (4.856E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               5.14  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.02  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       0.0182          6.47         1000       
   Water     8.05            4.32e+003    1000       
   Soil      91.7            8.64e+003    1000       
   Sediment  0.19            3.89e+004    0          
     Persistence Time: 5.31e+003 hr

    Click to predict properties on the Chemicalize site


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