ChemSpider 2D Image | (4E)-5-Methyl-4-({3-[4-(3-methylbutoxy)phenyl]-1-phenyl-1H-pyrazol-4-yl}methylene)-2-phenyl-2,4-dihydro-3H-pyrazol-3-one | C31H30N4O2

(4E)-5-Methyl-4-({3-[4-(3-methylbutoxy)phenyl]-1-phenyl-1H-pyrazol-4-yl}methylene)-2-phenyl-2,4-dihydro-3H-pyrazol-3-one

  • Molecular FormulaC31H30N4O2
  • Average mass490.595 Da
  • Monoisotopic mass490.236877 Da
  • ChemSpider ID12233783

  • Double-bond stereo - Double-bond stereo

More details:

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

(4E)-5-Methyl-4-({3-[4-(3-methylbutoxy)phenyl]-1-phenyl-1H-pyrazol-4-yl}methylen)-2-phenyl-2,4-dihydro-3H-pyrazol-3-on [German] [ACD/IUPAC Name]
(4E)-5-Methyl-4-({3-[4-(3-methylbutoxy)phenyl]-1-phenyl-1H-pyrazol-4-yl}methylene)-2-phenyl-2,4-dihydro-3H-pyrazol-3-one [ACD/IUPAC Name]
(4E)-5-Méthyl-4-({3-[4-(3-méthylbutoxy)phényl]-1-phényl-1H-pyrazol-4-yl}méthylène)-2-phényl-2,4-dihydro-3H-pyrazol-3-one [French] [ACD/IUPAC Name]
3H-Pyrazol-3-one, 2,4-dihydro-5-methyl-4-[[3-[4-(3-methylbutoxy)phenyl]-1-phenyl-1H-pyrazol-4-yl]methylene]-2-phenyl-, (4E)- [ACD/Index Name]
(4E)-3-methyl-4-({3-[4-(3-methylbutoxy)phenyl]-1-phenyl-1H-pyrazol-4-yl}methylidene)-1-phenyl-4,5-dihydro-1H-pyrazol-5-one
(4E)-5-methyl-4-({3-[4-(3-methylbutoxy)phenyl]-1-phenyl-1H-pyrazol-4-yl}methylidene)-2-phenyl-2,4-dihydro-3H-pyrazol-3-one
(4E)-5-methyl-4-[[3-[4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-phenylpyrazol-3-one
380878-73-9 [RN]
3-methyl-4-({3-[4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl}methylene)-1-phenyl-1,2-diazolin-5-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: 653.4±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 96.3±3.0 kJ/mol
    Flash Point: 348.9±34.3 °C
    Index of Refraction: 1.623
    Molar Refractivity: 148.4±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 7.13
    ACD/LogD (pH 5.5): 5.97
    ACD/BCF (pH 5.5): 20173.53
    ACD/KOC (pH 5.5): 41970.93
    ACD/LogD (pH 7.4): 5.97
    ACD/BCF (pH 7.4): 20173.57
    ACD/KOC (pH 7.4): 41971.03
    Polar Surface Area: 60 Å2
    Polarizability: 58.8±0.5 10-24cm3
    Surface Tension: 44.7±7.0 dyne/cm
    Molar Volume: 420.6±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) =  8.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  677.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  295.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.51E-016  (Modified Grain method)
    Subcooled liquid VP: 6.69E-013 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):  8.709e-005
       log Kow used: 8.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.9654e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.83E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.825E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.17  (KowWin est)
  Log Kaw used:  -14.442  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.612
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9021
   Biowin2 (Non-Linear Model)     :   0.8686
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1009  (months      )
   Biowin4 (Primary Survey Model) :   3.2268  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3733
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4071
 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):  8.92E-011 Pa (6.69E-013 mm Hg)
  Log Koa (Koawin est  ): 22.612
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.36E+004 
       Octanol/air (Koa) model:  1E+010 
   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 =  99.6773 E-12 cm3/molecule-sec
      Half-Life =     0.107 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.288 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 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    :  9.845E+006
      Log Koc:  6.993 

 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 = 3.210 (BCF = 1623)
       log Kow used: 8.17 (estimated)

 Volatilization from Water:
    Henry LC:  8.83E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.469E+013  hours   (6.119E+011 days)
    Half-Life from Model Lake : 1.602E+014  hours   (6.676E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  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       0.000548        2.15         1000       
   Water     1.16            1.44e+003    1000       
   Soil      41.8            2.88e+003    1000       
   Sediment  57              1.3e+004     0          
     Persistence Time: 6.19e+003 hr

    Click to predict properties on the Chemicalize site


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