ChemSpider 2D Image | (4Z)-4-({2,5-Dimethyl-1-[3-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl}methylene)-5-methyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-one | C24H20F3N3O

(4Z)-4-({2,5-Dimethyl-1-[3-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl}methylene)-5-methyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-one

  • Molecular FormulaC24H20F3N3O
  • Average mass423.430 Da
  • Monoisotopic mass423.155853 Da
  • ChemSpider ID1034949

  • Double-bond stereo - Double-bond stereo

More details:

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

(4Z)-4-({2,5-Dimethyl-1-[3-(trifluormethyl)phenyl]-1H-pyrrol-3-yl}methylen)-5-methyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-on [German] [ACD/IUPAC Name]
(4Z)-4-({2,5-Dimethyl-1-[3-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl}methylene)-5-methyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-one [ACD/IUPAC Name]
(4Z)-4-({2,5-Diméthyl-1-[3-(trifluorométhyl)phényl]-1H-pyrrol-3-yl}méthylène)-5-méthyl-2-phényl-2,4-dihydro-3H-pyrazol-3-one [French] [ACD/IUPAC Name]
3H-Pyrazol-3-one, 4-[[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl]methylene]-2,4-dihydro-5-methyl-2-phenyl-, (4Z)- [ACD/Index Name]
(4Z)-4-({2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl}methylidene)-5-methyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-one
(4Z)-4-[[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one
327083-74-9 [RN]
4-[2,5-Dimethyl-1-(3-trifluoromethyl-phenyl)-1H-pyrrol-3-ylmethylene]-5-methyl-2-phenyl-2,4-dihydro-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: 523.3±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.7±3.0 kJ/mol
    Flash Point: 270.3±32.9 °C
    Index of Refraction: 1.588
    Molar Refractivity: 114.4±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.67
    ACD/LogD (pH 5.5): 5.45
    ACD/BCF (pH 5.5): 8094.41
    ACD/KOC (pH 5.5): 21830.69
    ACD/LogD (pH 7.4): 5.45
    ACD/BCF (pH 7.4): 8094.51
    ACD/KOC (pH 7.4): 21830.98
    Polar Surface Area: 38 Å2
    Polarizability: 45.3±0.5 10-24cm3
    Surface Tension: 38.9±7.0 dyne/cm
    Molar Volume: 339.6±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) =  7.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  537.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.93E-011  (Modified Grain method)
    Subcooled liquid VP: 3.09E-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):  0.001252
       log Kow used: 7.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00036823 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.63E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.589E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.31  (KowWin est)
  Log Kaw used:  -11.176  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.486
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2630
   Biowin2 (Non-Linear Model)     :   0.0033
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6228  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8302  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3238
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7967
 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):  4.12E-007 Pa (3.09E-009 mm Hg)
  Log Koa (Koawin est  ): 18.486
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.28 
       Octanol/air (Koa) model:  7.52E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 230.8543 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.556 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
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.794E+006
      Log Koc:  6.832 

 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 = 4.386 (BCF = 2.431e+004)
       log Kow used: 7.31 (estimated)

 Volatilization from Water:
    Henry LC:  1.63E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.391E+009  hours   (3.08E+008 days)
    Half-Life from Model Lake : 8.063E+010  hours   (3.36E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              93.94  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.16  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       6.47e-005       1.02         1000       
   Water     0.624           4.32e+003    1000       
   Soil      52.9            8.64e+003    1000       
   Sediment  46.5            3.89e+004    0          
     Persistence Time: 1.48e+004 hr

    Click to predict properties on the Chemicalize site


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