ChemSpider 2D Image | {1-Methyl-3-phenyl-5-[3-(trifluoromethyl)phenoxy]-1H-pyrazol-4-yl}methanol | C18H15F3N2O2

{1-Methyl-3-phenyl-5-[3-(trifluoromethyl)phenoxy]-1H-pyrazol-4-yl}methanol

  • Molecular FormulaC18H15F3N2O2
  • Average mass348.319 Da
  • Monoisotopic mass348.108551 Da
  • ChemSpider ID1218235

More details:

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

{1-Methyl-3-phenyl-5-[3-(trifluormethyl)phenoxy]-1H-pyrazol-4-yl}methanol [German] [ACD/IUPAC Name]
{1-Methyl-3-phenyl-5-[3-(trifluoromethyl)phenoxy]-1H-pyrazol-4-yl}methanol [ACD/IUPAC Name]
{1-Méthyl-3-phényl-5-[3-(trifluorométhyl)phénoxy]-1H-pyrazol-4-yl}méthanol [French] [ACD/IUPAC Name]
1H-Pyrazole-4-methanol, 1-methyl-3-phenyl-5-[3-(trifluoromethyl)phenoxy]- [ACD/Index Name]
(1-METHYL-3-PHENYL-5-(3-(TRIFLUOROMETHYL)PHENOXY)-1H-PYRAZOL-4-YL)METHANOL
318247-68-6 [RN]
MFCD00244950 [MDL number]

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

ZINC01388787 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 465.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 76.6±3.0 kJ/mol
    Flash Point: 235.2±28.7 °C
    Index of Refraction: 1.560
    Molar Refractivity: 87.1±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.17
    ACD/LogD (pH 5.5): 3.65
    ACD/BCF (pH 5.5): 347.49
    ACD/KOC (pH 5.5): 2293.01
    ACD/LogD (pH 7.4): 3.65
    ACD/BCF (pH 7.4): 347.51
    ACD/KOC (pH 7.4): 2293.14
    Polar Surface Area: 47 Å2
    Polarizability: 34.5±0.5 10-24cm3
    Surface Tension: 38.7±7.0 dyne/cm
    Molar Volume: 269.3±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) =  3.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  447.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.46E-010  (Modified Grain method)
    Subcooled liquid VP: 7.41E-009 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):  5.016
       log Kow used: 3.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.1508 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.64E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.334E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.63  (KowWin est)
  Log Kaw used:  -8.722  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.352
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4800
   Biowin2 (Non-Linear Model)     :   0.0800
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0403  (months      )
   Biowin4 (Primary Survey Model) :   3.2822  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1030
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4193
 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):  9.88E-007 Pa (7.41E-009 mm Hg)
  Log Koa (Koawin est  ): 12.352
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.04 
       Octanol/air (Koa) model:  0.552 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  0.978 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.6769 E-12 cm3/molecule-sec
      Half-Life =     0.245 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.939 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6637
      Log Koc:  3.822 

 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 = 1.447 (BCF = 27.97)
       log Kow used: 3.63 (estimated)

 Volatilization from Water:
    Henry LC:  4.64E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.355E+007  hours   (9.813E+005 days)
    Half-Life from Model Lake : 2.569E+008  hours   (1.07E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              16.34  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.13  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       0.026           5.88         1000       
   Water     9.83            1.44e+003    1000       
   Soil      89              2.88e+003    1000       
   Sediment  1.17            1.3e+004     0          
     Persistence Time: 2.54e+003 hr

    Click to predict properties on the Chemicalize site


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