ChemSpider 2D Image | 4-Fluoro-2-[5-(2-fluorophenyl)-1H-pyrazol-3-yl]phenol | C15H10F2N2O

4-Fluoro-2-[5-(2-fluorophenyl)-1H-pyrazol-3-yl]phenol

  • Molecular FormulaC15H10F2N2O
  • Average mass272.250 Da
  • Monoisotopic mass272.076111 Da
  • ChemSpider ID10838247

More details:

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

4-Fluor-2-[5-(2-fluorphenyl)-1H-pyrazol-3-yl]phenol [German] [ACD/IUPAC Name]
4-Fluoro-2-[5-(2-fluorophenyl)-1H-pyrazol-3-yl]phenol [ACD/IUPAC Name]
4-Fluoro-2-[5-(2-fluorophényl)-1H-pyrazol-3-yl]phénol [French] [ACD/IUPAC Name]
Phenol, 4-fluoro-2-[5-(2-fluorophenyl)-1H-pyrazol-3-yl]- [ACD/Index Name]
4-fluoro-2-(5-(2-fluorophenyl)-1H-pyrazol-3-yl)phenol
4-Fluoro-2-[5-(2-fluoro-phenyl)-1H-pyrazol-3-yl]-phenol
4-fluoro-2-[5-(2-fluorophenyl)pyrazol-3-yl]phenol
763133-77-3 [RN]
MFCD03966621

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 477.7±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 77.0±3.0 kJ/mol
    Flash Point: 242.7±27.3 °C
    Index of Refraction: 1.622
    Molar Refractivity: 69.8±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.15
    ACD/LogD (pH 5.5): 3.85
    ACD/BCF (pH 5.5): 492.24
    ACD/KOC (pH 5.5): 2941.51
    ACD/LogD (pH 7.4): 3.82
    ACD/BCF (pH 7.4): 464.88
    ACD/KOC (pH 7.4): 2778.04
    Polar Surface Area: 49 Å2
    Polarizability: 27.7±0.5 10-24cm3
    Surface Tension: 53.7±3.0 dyne/cm
    Molar Volume: 198.4±3.0 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) =  3.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  450.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.51E-009  (Modified Grain method)
    Subcooled liquid VP: 7.96E-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):  68.2
       log Kow used: 3.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  163.72 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.09E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.932E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.51  (KowWin est)
  Log Kaw used:  -9.898  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.408
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.8862
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8400  (months      )
   Biowin4 (Primary Survey Model) :   3.5215  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0669
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1534
 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):  1.06E-005 Pa (7.96E-008 mm Hg)
  Log Koa (Koawin est  ): 13.408
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.283 
       Octanol/air (Koa) model:  6.28 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.911 
       Mackay model           :  0.958 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  68.9009 E-12 cm3/molecule-sec
      Half-Life =     0.155 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.863 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.934 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.143E+004
      Log Koc:  4.788 

 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 = 1.601 (BCF = 39.86)
       log Kow used: 3.51 (estimated)

 Volatilization from Water:
    Henry LC:  3.09E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.126E+008  hours   (1.303E+007 days)
    Half-Life from Model Lake : 3.411E+009  hours   (1.421E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              13.26  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.08  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       0.000224        3.72         1000       
   Water     9.19            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.811           1.3e+004     0          
     Persistence Time: 2.83e+003 hr

    Click to predict properties on the Chemicalize site


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