ChemSpider 2D Image | 2-(1,5-dimethyl-3-oxo-2-phenyl-4-pyrazolyl)-3-hydroxy-3-phenyl-1-isoindolone | C25H21N3O3

2-(1,5-dimethyl-3-oxo-2-phenyl-4-pyrazolyl)-3-hydroxy-3-phenyl-1-isoindolone

  • Molecular FormulaC25H21N3O3
  • Average mass411.453 Da
  • Monoisotopic mass411.158295 Da
  • ChemSpider ID2245944

More details:

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

1H-Isoindol-1-one, 2-(2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-2,3-dihydro-3-hydroxy-3-phenyl- [ACD/Index Name]
2-(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-3-hydroxy-3-phenyl-1-isoindolinon [German] [ACD/IUPAC Name]
2-(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-3-hydroxy-3-phenyl-1-isoindolinone [ACD/IUPAC Name]
2-(1,5-Diméthyl-3-oxo-2-phényl-2,3-dihydro-1H-pyrazol-4-yl)-3-hydroxy-3-phényl-1-isoindolinone [French] [ACD/IUPAC Name]
2-(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-3-hydroxy-3-phenylisoindolin-1-one
2-(1,5-dimethyl-3-oxo-2-phenyl-4-pyrazolyl)-3-hydroxy-3-phenyl-1-isoindolone
2-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-3-hydroxy-3-phenyl-2,3-dihydro-1H-isoindol-1-one
2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-hydroxy-3-phenylisoindol-1-one
4-(3-hydroxy-1-oxo-3-phenylisoindolin-2-yl)-2,3-dimethyl-1-phenyl-3-pyrazolin-5-one
632293-61-9 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3137/0132638 [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: 601.8±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 94.2±3.0 kJ/mol
    Flash Point: 317.7±34.3 °C
    Index of Refraction: 1.700
    Molar Refractivity: 116.1±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.00
    ACD/LogD (pH 5.5): 1.98
    ACD/BCF (pH 5.5): 18.73
    ACD/KOC (pH 5.5): 283.43
    ACD/LogD (pH 7.4): 1.98
    ACD/BCF (pH 7.4): 18.71
    ACD/KOC (pH 7.4): 283.23
    Polar Surface Area: 64 Å2
    Polarizability: 46.0±0.5 10-24cm3
    Surface Tension: 65.5±3.0 dyne/cm
    Molar Volume: 300.1±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):  629.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  273.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.09E-017  (Modified Grain method)
    Subcooled liquid VP: 1.67E-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):  43.96
       log Kow used: 2.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2597.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.38E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.806E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.07  (KowWin est)
  Log Kaw used:  -14.249  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.319
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8341
   Biowin2 (Non-Linear Model)     :   0.8497
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0676  (months      )
   Biowin4 (Primary Survey Model) :   3.3159  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2018
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1248
 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):  2.23E-012 Pa (1.67E-014 mm Hg)
  Log Koa (Koawin est  ): 16.319
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.35E+006 
       Octanol/air (Koa) model:  5.12E+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 =  51.0291 E-12 cm3/molecule-sec
      Half-Life =     0.210 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.515 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    :  5924
      Log Koc:  3.773 

 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 = 7.898)
       log Kow used: 2.07 (estimated)

 Volatilization from Water:
    Henry LC:  1.38E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.606E+012  hours   (3.586E+011 days)
    Half-Life from Model Lake : 9.388E+013  hours   (3.912E+012 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       0.0557          4.16         1000       
   Water     23.8            1.44e+003    1000       
   Soil      76              2.88e+003    1000       
   Sediment  0.103           1.3e+004     0          
     Persistence Time: 1.58e+003 hr

    Click to predict properties on the Chemicalize site


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