ChemSpider 2D Image | 5-(4-Methylphenyl)-1,3-diphenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6(1H,5H)-dione | C24H19N3O2

5-(4-Methylphenyl)-1,3-diphenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6(1H,5H)-dione

  • Molecular FormulaC24H19N3O2
  • Average mass381.427 Da
  • Monoisotopic mass381.147736 Da
  • ChemSpider ID2954242

More details:






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

5-(4-Methylphenyl)-1,3-diphenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazol-4,6(1H,5H)-dion [German] [ACD/IUPAC Name]
5-(4-Methylphenyl)-1,3-diphenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6(1H,5H)-dione [ACD/IUPAC Name]
5-(4-Méthylphényl)-1,3-diphényl-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-(4-methylphenyl)-1,3-diphenyl- [ACD/Index Name]
5-(4-methylphenyl)-1,3-diphenyl-1H,3aH,4H,5H,6H,6aH-pyrrolo[3,4-c]pyrazole-4,6-dione
5-(4-methylphenyl)-1,3-diphenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
956264-29-2 [RN]
AC1MWFX4
AC1Q2KN1
AGN-PC-0KZ61K
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 640.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.5±3.0 kJ/mol
Flash Point: 340.9±34.3 °C
Index of Refraction: 1.688
Molar Refractivity: 112.9±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.99
ACD/LogD (pH 5.5): 3.91
ACD/BCF (pH 5.5): 551.10
ACD/KOC (pH 5.5): 3189.87
ACD/LogD (pH 7.4): 3.91
ACD/BCF (pH 7.4): 551.11
ACD/KOC (pH 7.4): 3189.91
Polar Surface Area: 53 Å2
Polarizability: 44.8±0.5 10-24cm3
Surface Tension: 52.9±7.0 dyne/cm
Molar Volume: 296.1±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) =  3.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  608.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  263.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.06E-013  (Modified Grain method)
    Subcooled liquid VP: 4.33E-011 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):  2.833
       log Kow used: 3.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0064187 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.45E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.878E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.69  (KowWin est)
  Log Kaw used:  -8.227  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.917
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8768
   Biowin2 (Non-Linear Model)     :   0.8542
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3254  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2387  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2412
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3564
 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):  5.77E-009 Pa (4.33E-011 mm Hg)
  Log Koa (Koawin est  ): 11.917
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  520 
       Octanol/air (Koa) model:  0.203 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.942 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.5438 E-12 cm3/molecule-sec
      Half-Life =     0.189 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.270 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    :  4.192E+005
      Log Koc:  5.622 

 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 = 2.139 (BCF = 137.6)
       log Kow used: 3.69 (estimated)

 Volatilization from Water:
    Henry LC:  1.45E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.886E+006  hours   (3.286E+005 days)
    Half-Life from Model Lake : 8.603E+007  hours   (3.585E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              18.13  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.90  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       0.145           4.54         1000       
   Water     16.2            900          1000       
   Soil      81.8            1.8e+003     1000       
   Sediment  1.84            8.1e+003     0          
     Persistence Time: 1.19e+003 hr




                    

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