ChemSpider 2D Image | 5-[(2-Fluorobenzoyl)amino]-1-phenyl-N-[3-(trifluoromethyl)phenyl]-1H-pyrazole-4-carboxamide | C24H16F4N4O2

5-[(2-Fluorobenzoyl)amino]-1-phenyl-N-[3-(trifluoromethyl)phenyl]-1H-pyrazole-4-carboxamide

  • Molecular FormulaC24H16F4N4O2
  • Average mass468.403 Da
  • Monoisotopic mass468.120941 Da
  • ChemSpider ID896300

More details:

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

1H-Pyrazole-4-carboxamide, 5-[(2-fluorobenzoyl)amino]-1-phenyl-N-[3-(trifluoromethyl)phenyl]- [ACD/Index Name]
5-[(2-Fluorbenzoyl)amino]-1-phenyl-N-[3-(trifluormethyl)phenyl]-1H-pyrazol-4-carboxamid [German] [ACD/IUPAC Name]
5-[(2-Fluorobenzoyl)amino]-1-phenyl-N-[3-(trifluoromethyl)phenyl]-1H-pyrazole-4-carboxamide [ACD/IUPAC Name]
5-[(2-Fluorobenzoyl)amino]-1-phényl-N-[3-(trifluorométhyl)phényl]-1H-pyrazole-4-carboxamide [French] [ACD/IUPAC Name]
(2-fluorophenyl)-N-(1-phenyl-4-{N-[3-(trifluoromethyl)phenyl]carbamoyl}pyrazol-5-yl)carboxamide
433701-80-5 [RN]
5-(2-FLUOROBENZAMIDO)-1-PHENYL-N-[3-(TRIFLUOROMETHYL)PHENYL]-1H-PYRAZOLE-4-CARBOXAMIDE
5-(2-FLUOROBENZAMIDO)-1-PHENYL-N-[3-(TRIFLUOROMETHYL)PHENYL]PYRAZOLE-4-CARBOXAMIDE
5-(2-Fluoro-benzoylamino)-1-phenyl-1H-pyrazole-4-carboxylic acid (3-trifluoromethyl-phenyl)-amide
5-[(2-fluorobenzoyl)amino]-1-phenyl-N-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2729/0115877 [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: 471.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.4±3.0 kJ/mol
    Flash Point: 238.9±28.7 °C
    Index of Refraction: 1.607
    Molar Refractivity: 117.8±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 6.11
    ACD/LogD (pH 5.5): 4.99
    ACD/BCF (pH 5.5): 3682.17
    ACD/KOC (pH 5.5): 12422.56
    ACD/LogD (pH 7.4): 4.99
    ACD/BCF (pH 7.4): 3681.47
    ACD/KOC (pH 7.4): 12420.20
    Polar Surface Area: 76 Å2
    Polarizability: 46.7±0.5 10-24cm3
    Surface Tension: 44.8±7.0 dyne/cm
    Molar Volume: 340.9±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) =  4.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  658.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  286.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.67E-015  (Modified Grain method)
    Subcooled liquid VP: 2.13E-012 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):  0.1104
       log Kow used: 4.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0018747 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.11E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.491E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.70  (KowWin est)
  Log Kaw used:  -15.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.043
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2575
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1577  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3267  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2436
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4175
 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):  2.84E-010 Pa (2.13E-012 mm Hg)
  Log Koa (Koawin est  ): 20.043
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.06E+004 
       Octanol/air (Koa) model:  2.71E+007 
   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 =  15.4306 E-12 cm3/molecule-sec
      Half-Life =     0.693 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.318 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1.301E+005
      Log Koc:  5.114 

 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 = 2.919 (BCF = 829.6)
       log Kow used: 4.70 (estimated)

 Volatilization from Water:
    Henry LC:  1.11E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.142E+014  hours   (4.757E+012 days)
    Half-Life from Model Lake : 1.245E+015  hours   (5.189E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              65.98  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    65.39  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       1.49e-005       16.6         1000       
   Water     3.35            4.32e+003    1000       
   Soil      88.5            8.64e+003    1000       
   Sediment  8.2             3.89e+004    0          
     Persistence Time: 8.86e+003 hr

    Click to predict properties on the Chemicalize site


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