ChemSpider 2D Image | (4E)-5-Methyl-2-phenyl-4-({5-[3-(trifluoromethyl)phenyl]-2-furyl}methylene)-2,4-dihydro-3H-pyrazol-3-one | C22H15F3N2O2

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

  • Molecular FormulaC22H15F3N2O2
  • Average mass396.362 Da
  • Monoisotopic mass396.108551 Da
  • ChemSpider ID5014209
  • Double-bond stereo - Double-bond stereo


More details:






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

(4E)-5-Methyl-2-phenyl-4-({5-[3-(trifluormethyl)phenyl]-2-furyl}methylen)-2,4-dihydro-3H-pyrazol-3-on [German] [ACD/IUPAC Name]
(4E)-5-Methyl-2-phenyl-4-({5-[3-(trifluoromethyl)phenyl]-2-furyl}methylene)-2,4-dihydro-3H-pyrazol-3-one [ACD/IUPAC Name]
(4E)-5-Méthyl-2-phényl-4-({5-[3-(trifluorométhyl)phényl]-2-furyl}méthylène)-2,4-dihydro-3H-pyrazol-3-one [French] [ACD/IUPAC Name]
3H-Pyrazol-3-one, 2,4-dihydro-5-methyl-2-phenyl-4-[[5-[3-(trifluoromethyl)phenyl]-2-furanyl]methylene]-, (4E)- [ACD/Index Name]
(4E)-5-methyl-2-phenyl-4-({5-[3-(trifluoromethyl)phenyl]furan-2-yl}methylidene)-2,4-dihydro-3H-pyrazol-3-one
(4E)-5-methyl-2-phenyl-4-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]pyrazol-3-one
369605-75-4 [RN]

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

ZINC04772862 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 497.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.6±3.0 kJ/mol
    Flash Point: 254.7±31.5 °C
    Index of Refraction: 1.590
    Molar Refractivity: 103.0±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.70
    ACD/LogD (pH 5.5): 5.32
    ACD/BCF (pH 5.5): 6505.85
    ACD/KOC (pH 5.5): 18670.41
    ACD/LogD (pH 7.4): 5.32
    ACD/BCF (pH 7.4): 6505.90
    ACD/KOC (pH 7.4): 18670.54
    Polar Surface Area: 46 Å2
    Polarizability: 40.8±0.5 10-24cm3
    Surface Tension: 40.9±7.0 dyne/cm
    Molar Volume: 305.0±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) =  6.70
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  510.28  (Adapted Stein & Brown method)
        Melting Pt (deg C):  217.40  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.34E-010  (Modified Grain method)
        Subcooled liquid VP: 1.51E-008 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):  0.006133
           log Kow used: 6.70 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.0016762 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Hydrazines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.67E-009  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.140E-008 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  6.70  (KowWin est)
      Log Kaw used:  -7.166  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  13.866
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.1665
       Biowin2 (Non-Linear Model)     :   0.0015
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.8323  (months      )
       Biowin4 (Primary Survey Model) :   3.0064  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.3179
       Biowin6 (MITI Non-Linear Model):   0.0000
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.1486
     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):  2.01E-006 Pa (1.51E-008 mm Hg)
      Log Koa (Koawin est  ): 13.866
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.49 
           Octanol/air (Koa) model:  18 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.982 
           Mackay model           :  0.992 
           Octanol/air (Koa) model:  0.999 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 109.6592 E-12 cm3/molecule-sec
          Half-Life =     0.098 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.170 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): 0.987 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  2.435E+006
          Log Koc:  6.386 
    
     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 = 4.458 (BCF = 2.872e+004)
           log Kow used: 6.70 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.67E-009 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:  6.98E+005  hours   (2.908E+004 days)
        Half-Life from Model Lake : 7.615E+006  hours   (3.173E+005 days)
    
     Removal In Wastewater Treatment:
        Total removal:              93.66  percent
        Total biodegradation:        0.78  percent
        Total sludge adsorption:    92.88  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       0.0178          1.99         1000       
       Water     1.71            1.44e+003    1000       
       Soil      33.2            2.88e+003    1000       
       Sediment  65.1            1.3e+004     0          
         Persistence Time: 4.61e+003 hr
    
    
    
    
                        

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