ChemSpider 2D Image | N'-[(1E)-2,2,2-Trifluoro-1-(3-methyl-5-oxo-1-phenyl-1,5-dihydro-4H-pyrazol-4-ylidene)ethyl]isonicotinohydrazide | C18H14F3N5O2

N'-[(1E)-2,2,2-Trifluoro-1-(3-methyl-5-oxo-1-phenyl-1,5-dihydro-4H-pyrazol-4-ylidene)ethyl]isonicotinohydrazide

  • Molecular FormulaC18H14F3N5O2
  • Average mass389.331 Da
  • Monoisotopic mass389.109955 Da
  • ChemSpider ID4559044

  • Double-bond stereo - Double-bond stereo

More details:

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

4-Pyridinecarboxylic acid, 2-[(1E)-1-(1,5-dihydro-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-ylidene)-2,2,2-trifluoroethyl]hydrazide [ACD/Index Name]
N'-[(1E)-2,2,2-Trifluor-1-(3-methyl-5-oxo-1-phenyl-1,5-dihydro-4H-pyrazol-4-yliden)ethyl]isonicotinohydrazid [German] [ACD/IUPAC Name]
N'-[(1E)-2,2,2-Trifluoro-1-(3-methyl-5-oxo-1-phenyl-1,5-dihydro-4H-pyrazol-4-ylidene)ethyl]isonicotinohydrazide [ACD/IUPAC Name]
N'-[(1E)-2,2,2-Trifluoro-1-(3-méthyl-5-oxo-1-phényl-1,5-dihydro-4H-pyrazol-4-ylidène)éthyl]isonicotinohydrazide [French] [ACD/IUPAC Name]
722464-05-3 [RN]
BPVKVXADVGQPAC-CCEZHUSRSA-N
N'-[(1E)-2,2,2-trifluoro-1-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)ethyl]pyridine-4-carbohydrazide
N'-[2,2,2-Trifluoro-1-(3-methyl-5-oxo-1-phenyl-1,5-dihydro-4H-pyrazol-4-ylidene)ethyl]isonicotinohydrazide [ACD/IUPAC Name]

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

AH-487/34807005 [DBID]
ZINC04363256 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.615
    Molar Refractivity: 95.7±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.90
    ACD/LogD (pH 5.5): 1.45
    ACD/BCF (pH 5.5): 5.12
    ACD/KOC (pH 5.5): 71.92
    ACD/LogD (pH 7.4): 2.10
    ACD/BCF (pH 7.4): 22.94
    ACD/KOC (pH 7.4): 322.09
    Polar Surface Area: 87 Å2
    Polarizability: 37.9±0.5 10-24cm3
    Surface Tension: 46.9±7.0 dyne/cm
    Molar Volume: 274.1±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) =  2.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  564.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.8E-012  (Modified Grain method)
    Subcooled liquid VP: 6.34E-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):  18.43
       log Kow used: 2.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  34970 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.28E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.783E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.68  (KowWin est)
  Log Kaw used:  -13.470  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.150
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0153
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6337  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9978  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7261
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7569
 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):  8.45E-008 Pa (6.34E-010 mm Hg)
  Log Koa (Koawin est  ): 16.150
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  35.5 
       Octanol/air (Koa) model:  3.47E+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 =  30.4771 E-12 cm3/molecule-sec
      Half-Life =     0.351 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.211 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): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.967E+004
      Log Koc:  4.776 

 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 = 1.361 (BCF = 22.98)
       log Kow used: 2.68 (estimated)

 Volatilization from Water:
    Henry LC:  8.28E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.395E+012  hours   (5.813E+010 days)
    Half-Life from Model Lake : 1.522E+013  hours   (6.342E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               3.73  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.62  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       4.75e-006       8            1000       
   Water     9.73            4.32e+003    1000       
   Soil      90.1            8.64e+003    1000       
   Sediment  0.128           3.89e+004    0          
     Persistence Time: 5.4e+003 hr

    Click to predict properties on the Chemicalize site


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