ChemSpider 2D Image | (4Z)-5-Methyl-2-phenyl-4-({[2-(trifluoromethyl)phenyl]amino}methylene)-2,4-dihydro-3H-pyrazol-3-one | C18H14F3N3O

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

  • Molecular FormulaC18H14F3N3O
  • Average mass345.319 Da
  • Monoisotopic mass345.108887 Da
  • ChemSpider ID4603556

  • Double-bond stereo - Double-bond stereo

More details:

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

(4Z)-5-Methyl-2-phenyl-4-({[2-(trifluormethyl)phenyl]amino}methylen)-2,4-dihydro-3H-pyrazol-3-on [German] [ACD/IUPAC Name]
(4Z)-5-Methyl-2-phenyl-4-({[2-(trifluoromethyl)phenyl]amino}methylene)-2,4-dihydro-3H-pyrazol-3-one [ACD/IUPAC Name]
(4Z)-5-Méthyl-2-phényl-4-({[2-(trifluorométhyl)phényl]amino}méthylène)-2,4-dihydro-3H-pyrazol-3-one [French] [ACD/IUPAC Name]
3H-Pyrazol-3-one, 2,4-dihydro-5-methyl-2-phenyl-4-[[[2-(trifluoromethyl)phenyl]amino]methylene]-, (4Z)- [ACD/Index Name]
(4Z)-3-methyl-1-phenyl-4-({[2-(trifluoromethyl)phenyl]amino}methylidene)-4,5-dihydro-1H-pyrazol-5-one
(4Z)-5-methyl-2-phenyl-4-({[2-(trifluoromethyl)phenyl]amino}methylidene)-2,4-dihydro-3H-pyrazol-3-one
320424-81-5 [RN]
5-METHYL-2-PHENYL-4-((2-(TRIFLUOROMETHYL)ANILINO)METHYLENE)-2,4-DIHYDRO-3H-PYRAZOL-3-ONE
5-Methyl-2-phenyl-4-[(2-trifluoromethyl-phenylamino)-methylene]-2,4-dihydro-pyrazol-3-one
5-methyl-2-phenyl-4-{[2-(trifluoromethyl)anilino]methylene}-2,4-dihydro-3H-pyrazol-3-one
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 404.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.6±3.0 kJ/mol
    Flash Point: 198.2±31.5 °C
    Index of Refraction: 1.578
    Molar Refractivity: 88.7±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.40
    ACD/LogD (pH 5.5): 1.50
    ACD/BCF (pH 5.5): 3.23
    ACD/KOC (pH 5.5): 26.84
    ACD/LogD (pH 7.4): 2.86
    ACD/BCF (pH 7.4): 73.36
    ACD/KOC (pH 7.4): 609.55
    Polar Surface Area: 45 Å2
    Polarizability: 35.2±0.5 10-24cm3
    Surface Tension: 39.9±7.0 dyne/cm
    Molar Volume: 267.5±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) =  4.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  453.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.14E-009  (Modified Grain method)
    Subcooled liquid VP: 3.93E-007 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):  0.7091
       log Kow used: 4.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.10675 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.79E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.575E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.65  (KowWin est)
  Log Kaw used:  -8.626  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.276
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0429
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8101  (months      )
   Biowin4 (Primary Survey Model) :   2.9716  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3402
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2355
 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):  5.24E-005 Pa (3.93E-007 mm Hg)
  Log Koa (Koawin est  ): 13.276
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0573 
       Octanol/air (Koa) model:  4.63 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.674 
       Mackay model           :  0.821 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.4071 E-12 cm3/molecule-sec
      Half-Life =     0.271 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.257 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.747 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.681E+005
      Log Koc:  5.226 

 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 = 2.879 (BCF = 757)
       log Kow used: 4.65 (estimated)

 Volatilization from Water:
    Henry LC:  5.79E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.879E+007  hours   (7.83E+005 days)
    Half-Life from Model Lake :  2.05E+008  hours   (8.541E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              63.62  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.05  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       0.000953        6.25         1000       
   Water     7.34            1.44e+003    1000       
   Soil      82.4            2.88e+003    1000       
   Sediment  10.2            1.3e+004     0          
     Persistence Time: 3.17e+003 hr

    Click to predict properties on the Chemicalize site


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