ChemSpider 2D Image | 2-(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-isoindole-1,3-dione | C19H15N3O3

2-(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-isoindole-1,3-dione

  • Molecular FormulaC19H15N3O3
  • Average mass333.341 Da
  • Monoisotopic mass333.111328 Da
  • ChemSpider ID566531

More details:






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

1H-Isoindole-1,3(2H)-dione, 2-(2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)- [ACD/Index Name]
2-(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-1H-isoindol-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-1H-isoindole-1,3(2H)-dione [ACD/IUPAC Name]
2-(1,5-Diméthyl-3-oxo-2-phényl-2,3-dihydro-1H-pyrazol-4-yl)-1H-isoindole-1,3(2H)-dione [French] [ACD/IUPAC Name]
2-(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-isoindole-1,3-dione
101896-02-0 [RN]
1H-Isoindole-1,3(2H)-dione,2-(2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-
2-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)isoindoline-1,3-dione
2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)isoindole-1,3-dione
2-(2,3-dimethyl-5-oxo-1-phenyl-3-pyrazolin-4-yl)benzo[c]azolidine-1,3-dione

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

BAS 00344647 [DBID]
ChemDiv2_000353 [DBID]
EU-0003249 [DBID]
MLS000073244 [DBID]
SMR000008689 [DBID]
ZINC00238776 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 485.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.1±3.0 kJ/mol
    Flash Point: 217.3±23.9 °C
    Index of Refraction: 1.687
    Molar Refractivity: 90.2±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.92
    ACD/LogD (pH 5.5): 1.51
    ACD/BCF (pH 5.5): 8.22
    ACD/KOC (pH 5.5): 157.18
    ACD/LogD (pH 7.4): 1.51
    ACD/BCF (pH 7.4): 8.22
    ACD/KOC (pH 7.4): 157.18
    Polar Surface Area: 61 Å2
    Polarizability: 35.8±0.5 10-24cm3
    Surface Tension: 64.5±3.0 dyne/cm
    Molar Volume: 237.0±3.0 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) =  2.07
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  594.52  (Adapted Stein & Brown method)
        Melting Pt (deg C):  256.75  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  3.03E-013  (Modified Grain method)
        Subcooled liquid VP: 1.02E-010 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):  131.9
           log Kow used: 2.07 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  6559 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Hydrazines
           Imides
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   8.46E-015  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.008E-015 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.07  (KowWin est)
      Log Kaw used:  -12.461  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  14.531
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.7169
       Biowin2 (Non-Linear Model)     :   0.5186
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.4845  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.3717  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.2048
       Biowin6 (MITI Non-Linear Model):   0.0025
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.0363
     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):  1.36E-008 Pa (1.02E-010 mm Hg)
      Log Koa (Koawin est  ): 14.531
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  221 
           Octanol/air (Koa) model:  83.4 
       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 =  43.4265 E-12 cm3/molecule-sec
          Half-Life =     0.246 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     2.956 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
          Half-Life =     1.007 Days (at 7E11 mol/cm3)
          Half-Life =     24.179 Hrs
       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    :  450.5
          Log Koc:  2.654 
    
     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 = 0.898 (BCF = 7.901)
           log Kow used: 2.07 (estimated)
    
     Volatilization from Water:
        Henry LC:  8.46E-015 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.264E+011  hours   (5.265E+009 days)
        Half-Life from Model Lake : 1.378E+012  hours   (5.743E+010 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.31  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     2.22  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       0.00119         4.75         1000       
       Water     21.8            900          1000       
       Soil      78.1            1.8e+003     1000       
       Sediment  0.0917          8.1e+003     0          
         Persistence Time: 1.45e+003 hr
    
    
    
    
                        

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