ChemSpider 2D Image | 1-(4-Fluorophenyl)-3-methyl-4-(2-phenylethyl)-1H-pyrazol-5-ol | C18H17FN2O

1-(4-Fluorophenyl)-3-methyl-4-(2-phenylethyl)-1H-pyrazol-5-ol

  • Molecular FormulaC18H17FN2O
  • Average mass296.339 Da
  • Monoisotopic mass296.132477 Da
  • ChemSpider ID12214752

More details:

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

1-(4-Fluorophenyl)-3-methyl-4-(2-phenylethyl)-1H-pyrazol-5-ol [ACD/IUPAC Name]
1-(4-Fluorophényl)-3-méthyl-4-(2-phényléthyl)-1H-pyrazol-5-ol [French] [ACD/IUPAC Name]
1-(4-Fluorphenyl)-3-methyl-4-(2-phenylethyl)-1H-pyrazol-5-ol [German] [ACD/IUPAC Name]
1H-Pyrazol-5-ol, 1-(4-fluorophenyl)-3-methyl-4-(2-phenylethyl)- [ACD/Index Name]
1-(4-fluorophenyl)-3-methyl-4-phenethyl-1H-pyrazol-5-ol
2-(4-Fluoro-phenyl)-5-methyl-4-phenethyl-2H-pyrazol-3-ol
925068-55-9 [RN]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 425.1±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 70.6±3.0 kJ/mol
    Flash Point: 210.9±28.7 °C
    Index of Refraction: 1.594
    Molar Refractivity: 85.4±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.04
    ACD/LogD (pH 5.5): 4.19
    ACD/BCF (pH 5.5): 899.14
    ACD/KOC (pH 5.5): 4516.74
    ACD/LogD (pH 7.4): 4.16
    ACD/BCF (pH 7.4): 839.66
    ACD/KOC (pH 7.4): 4217.95
    Polar Surface Area: 38 Å2
    Polarizability: 33.9±0.5 10-24cm3
    Surface Tension: 41.1±7.0 dyne/cm
    Molar Volume: 251.6±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) =  5.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  424.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.95E-009  (Modified Grain method)
    Subcooled liquid VP: 3.82E-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):  0.2186
       log Kow used: 5.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.2577 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.13E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.775E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.59  (KowWin est)
  Log Kaw used:  -11.060  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.650
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2044
   Biowin2 (Non-Linear Model)     :   0.0007
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9912  (months      )
   Biowin4 (Primary Survey Model) :   3.2726  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0839
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3392
 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):  5.09E-005 Pa (3.82E-007 mm Hg)
  Log Koa (Koawin est  ): 16.650
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0589 
       Octanol/air (Koa) model:  1.1E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.68 
       Mackay model           :  0.825 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.1636 E-12 cm3/molecule-sec
      Half-Life =     0.237 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.842 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.753 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.09E+005
      Log Koc:  5.320 

 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 = 3.601 (BCF = 3994)
       log Kow used: 5.59 (estimated)

 Volatilization from Water:
    Henry LC:  2.13E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.732E+009  hours   (1.972E+008 days)
    Half-Life from Model Lake : 5.162E+010  hours   (2.151E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              89.31  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.56  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       2.47e-006       5.68         1000       
   Water     3.69            1.44e+003    1000       
   Soil      58.9            2.88e+003    1000       
   Sediment  37.4            1.3e+004     0          
     Persistence Time: 4.47e+003 hr

    Click to predict properties on the Chemicalize site


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