ChemSpider 2D Image | 4-Benzoyl-2,5-diphenyl-2,4-dihydro-3H-pyrazol-3-one | C22H16N2O2

4-Benzoyl-2,5-diphenyl-2,4-dihydro-3H-pyrazol-3-one

  • Molecular FormulaC22H16N2O2
  • Average mass340.375 Da
  • Monoisotopic mass340.121185 Da
  • ChemSpider ID4254661

More details:

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

3H-Pyrazol-3-one, 4-benzoyl-2,4-dihydro-2,5-diphenyl- [ACD/Index Name]
4-Benzoyl-2,5-diphenyl-2,4-dihydro-3H-pyrazol-3-on [German] [ACD/IUPAC Name]
4-Benzoyl-2,5-diphenyl-2,4-dihydro-3H-pyrazol-3-one [ACD/IUPAC Name]
4-Benzoyl-2,5-diphényl-2,4-dihydro-3H-pyrazol-3-one [French] [ACD/IUPAC Name]
1,3-diphenyl-4-(phenylcarbonyl)-2-pyrazolin-5-one
41836-32-2 [RN]
4-benzoyl-1,3-diphenyl-1H-pyrazol-5(4H)-one
4-BENZOYL-2,4-DIHYDRO-2,5-DIPHENYL-3H-PYRAZOL-3-ONE
4-benzoyl-2,5-diphenyl-4H-pyrazol-3-one

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

Density: 1.2±0.1 g/cm3
Boiling Point: 507.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.7±3.0 kJ/mol
Flash Point: 260.5±32.9 °C
Index of Refraction: 1.645
Molar Refractivity: 102.5±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.76
ACD/LogD (pH 5.5): 1.64
ACD/BCF (pH 5.5): 3.18
ACD/KOC (pH 5.5): 19.63
ACD/LogD (pH 7.4): 1.29
ACD/BCF (pH 7.4): 1.42
ACD/KOC (pH 7.4): 8.74
Polar Surface Area: 50 Å2
Polarizability: 40.6±0.5 10-24cm3
Surface Tension: 49.5±7.0 dyne/cm
Molar Volume: 282.7±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) =  5.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  519.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.13E-011  (Modified Grain method)
    Subcooled liquid VP: 9E-009 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):  0.1362
       log Kow used: 5.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.37658 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.30E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.345E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.52  (KowWin est)
  Log Kaw used:  -10.525  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.045
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9766
   Biowin2 (Non-Linear Model)     :   0.9577
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4905  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3491  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0470
   Biowin6 (MITI Non-Linear Model):   0.0082
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2933
 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):  1.2E-006 Pa (9E-009 mm Hg)
  Log Koa (Koawin est  ): 16.045
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.5 
       Octanol/air (Koa) model:  2.72E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.3488 E-12 cm3/molecule-sec
      Half-Life =     0.553 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.634 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.707E+004
      Log Koc:  4.569 

 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 = 2.712 (BCF = 515.1)
       log Kow used: 5.52 (estimated)

 Volatilization from Water:
    Henry LC:  7.3E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.48E+009  hours   (6.165E+007 days)
    Half-Life from Model Lake : 1.614E+010  hours   (6.726E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              88.53  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.78  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       0.000517        13.3         1000       
   Water     5.35            900          1000       
   Soil      59.1            1.8e+003     1000       
   Sediment  35.5            8.1e+003     0          
     Persistence Time: 2.78e+003 hr

Click to predict properties on the Chemicalize site


Advertisement