ChemSpider 2D Image | 1,3-diphenyl-1H-pyrazole-4,5-dione 4-(mesitylhydrazone) | C24H22N4O

1,3-diphenyl-1H-pyrazole-4,5-dione 4-(mesitylhydrazone)

  • Molecular FormulaC24H22N4O
  • Average mass382.458 Da
  • Monoisotopic mass382.179352 Da
  • ChemSpider ID4684263
  • Double-bond stereo - Double-bond stereo


More details:






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

(4E)-4-(Mesitylhydrazono)-2,5-diphenyl-2,4-dihydro-3H-pyrazol-3-on [German] [ACD/IUPAC Name]
(4E)-4-(Mesitylhydrazono)-2,5-diphenyl-2,4-dihydro-3H-pyrazol-3-one [ACD/IUPAC Name]
(4E)-4-(Mésitylhydrazono)-2,5-diphényl-2,4-dihydro-3H-pyrazol-3-one [French] [ACD/IUPAC Name]
1,3-diphenyl-1H-pyrazole-4,5-dione 4-(mesitylhydrazone)
1H-Pyrazole-4,5-dione, 1,3-diphenyl-, 4-[2-(2,4,6-trimethylphenyl)hydrazone], (4E)- [ACD/Index Name]
2,5-Diphenyl-4-[(2,4,6-trimethyl-phenyl)-hydrazono]-2,4-dihydro-pyrazol-3-one
(4E)-2,5-diphenyl-4-[(2,4,6-trimethylphenyl)hydrazinylidene]pyrazol-3-one
(4E)-2,5-diphenyl-4-[2-(2,4,6-trimethylphenyl)hydrazinylidene]-2,4-dihydro-3H-pyrazol-3-one
1,3-diphenyl-1H-pyrazole-4,5-dione 4-(N-mesitylhydrazone)
1,3-diphenyl-4-{[(2,4,6-trimethylphenyl)amino]azamethylene}-1,2-diazolin-5-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04578359 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 511.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.3±3.0 kJ/mol
Flash Point: 263.2±32.9 °C
Index of Refraction: 1.637
Molar Refractivity: 116.4±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.96
ACD/LogD (pH 5.5): 4.73
ACD/BCF (pH 5.5): 2326.92
ACD/KOC (pH 5.5): 8922.57
ACD/LogD (pH 7.4): 4.51
ACD/BCF (pH 7.4): 1402.95
ACD/KOC (pH 7.4): 5379.62
Polar Surface Area: 57 Å2
Polarizability: 46.1±0.5 10-24cm3
Surface Tension: 44.7±7.0 dyne/cm
Molar Volume: 324.3±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) =  6.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  559.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.9E-012  (Modified Grain method)
    Subcooled liquid VP: 8.32E-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):  0.006784
       log Kow used: 6.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0010137 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.02E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.893E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.75  (KowWin est)
  Log Kaw used:  -9.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.130
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9857
   Biowin2 (Non-Linear Model)     :   0.9482
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1734  (months      )
   Biowin4 (Primary Survey Model) :   3.1001  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2027
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9880
 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):  1.11E-007 Pa (8.32E-010 mm Hg)
  Log Koa (Koawin est  ): 16.130
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  27 
       Octanol/air (Koa) model:  3.31E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  73.9558 E-12 cm3/molecule-sec
      Half-Life =     0.145 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.736 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.172E+006
      Log Koc:  6.501 

 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 = 4.496 (BCF = 3.132e+004)
       log Kow used: 6.75 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.123E+008  hours   (4.677E+006 days)
    Half-Life from Model Lake : 1.225E+009  hours   (5.103E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.70  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.92  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       0.017           3.47         1000       
   Water     1.56            1.44e+003    1000       
   Soil      37.7            2.88e+003    1000       
   Sediment  60.7            1.3e+004     0          
     Persistence Time: 5.15e+003 hr




                    

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