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Search term: MF = 'C_{16}H_{14}FN_{3}'
ChemSpider 2D Image | 1-(4-Fluorophenyl)-3-(4-methylphenyl)-1H-pyrazol-5-amine | C16H14FN3

1-(4-Fluorophenyl)-3-(4-methylphenyl)-1H-pyrazol-5-amine

  • Molecular FormulaC16H14FN3
  • Average mass267.301 Da
  • Monoisotopic mass267.117188 Da
  • ChemSpider ID1219578

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

1-(4-Fluorophenyl)-3-(4-methylphenyl)-1H-pyrazol-5-amine [ACD/IUPAC Name]
1-(4-Fluorophényl)-3-(4-méthylphényl)-1H-pyrazol-5-amine [French] [ACD/IUPAC Name]
1-(4-Fluorphenyl)-3-(4-methylphenyl)-1H-pyrazol-5-amin [German] [ACD/IUPAC Name]
1H-Pyrazol-5-amine, 1-(4-fluorophenyl)-3-(4-methylphenyl)- [ACD/Index Name]
618098-12-7 [RN]
MFCD03787190 [MDL number]
[2-(4-fluorophenyl)-5-(p-tolyl)pyrazol-3-yl]amine
1-(4-fluorophenyl)-3-(4-methylphenyl)-1H-pyrazol-5-ylamine
1-(4-Fluorophenyl)-3-(p-tolyl)-1H-pyrazol-5-amine
1-(4-FLUOROPHENYL)-3-P-TOLYL-1H-PYRAZOL-5-AMINE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC01390544 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 455.1±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.5±3.0 kJ/mol
    Flash Point: 229.0±28.7 °C
    Index of Refraction: 1.623
    Molar Refractivity: 77.2±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.89
    ACD/LogD (pH 5.5): 3.25
    ACD/BCF (pH 5.5): 172.60
    ACD/KOC (pH 5.5): 1388.51
    ACD/LogD (pH 7.4): 3.25
    ACD/BCF (pH 7.4): 173.08
    ACD/KOC (pH 7.4): 1392.31
    Polar Surface Area: 44 Å2
    Polarizability: 30.6±0.5 10-24cm3
    Surface Tension: 43.2±7.0 dyne/cm
    Molar Volume: 219.0±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) =  3.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  423.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.58E-008  (Modified Grain method)
    Subcooled liquid VP: 2.21E-006 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):  22.84
       log Kow used: 3.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  36.576 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.69E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.013E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.42  (KowWin est)
  Log Kaw used:  -10.717  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.137
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3688
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9917  (months      )
   Biowin4 (Primary Survey Model) :   3.2986  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1080
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6724
 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):  0.000295 Pa (2.21E-006 mm Hg)
  Log Koa (Koawin est  ): 14.137
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0102 
       Octanol/air (Koa) model:  33.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.269 
       Mackay model           :  0.449 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.1360 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.641 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.359 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.006E+004
      Log Koc:  4.002 

 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 = 1.931 (BCF = 85.37)
       log Kow used: 3.42 (estimated)

 Volatilization from Water:
    Henry LC:  4.69E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.041E+009  hours   (8.504E+007 days)
    Half-Life from Model Lake : 2.227E+010  hours   (9.277E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              11.34  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.17  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       3.36e-006       1.28         1000       
   Water     9.36            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.658           1.3e+004     0          
     Persistence Time: 2.81e+003 hr

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