ChemSpider 2D Image | 4-Methyl-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol | C11H9F3N2O

4-Methyl-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol

  • Molecular FormulaC11H9F3N2O
  • Average mass242.197 Da
  • Monoisotopic mass242.066696 Da
  • ChemSpider ID20125964

More details:

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

4-Methyl-2-[5-(trifluormethyl)-1H-pyrazol-3-yl]phenol [German] [ACD/IUPAC Name]
4-Methyl-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol [ACD/IUPAC Name]
4-Méthyl-2-[5-(trifluorométhyl)-1H-pyrazol-3-yl]phénol [French] [ACD/IUPAC Name]
Phenol, 4-methyl-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]- [ACD/Index Name]
312314-42-4 [RN]
4-methyl-2-(3-(trifluoromethyl)-1H-pyrazol-5-yl)phenol
4-Methyl-2-(5-trifluoromethyl-1H-pyrazol-3-yl)-phenol
4-methyl-2-[5-(trifluoromethyl)pyrazol-3-yl]phenol
C11H9F3N2O

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 371.3±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.3±3.0 kJ/mol
    Flash Point: 178.3±27.9 °C
    Index of Refraction: 1.544
    Molar Refractivity: 55.1±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.02
    ACD/LogD (pH 5.5): 2.75
    ACD/BCF (pH 5.5): 72.62
    ACD/KOC (pH 5.5): 747.58
    ACD/LogD (pH 7.4): 2.73
    ACD/BCF (pH 7.4): 68.65
    ACD/KOC (pH 7.4): 706.78
    Polar Surface Area: 49 Å2
    Polarizability: 21.8±0.5 10-24cm3
    Surface Tension: 42.0±3.0 dyne/cm
    Molar Volume: 174.5±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) =  2.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  372.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  139.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.49E-007  (Modified Grain method)
    Subcooled liquid VP: 9.2E-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):  363.7
       log Kow used: 2.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  284.48 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.83E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.687E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.85  (KowWin est)
  Log Kaw used:  -7.937  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.787
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2823
   Biowin2 (Non-Linear Model)     :   0.0098
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1325  (months      )
   Biowin4 (Primary Survey Model) :   3.1951  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1823
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1633
 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):  0.00123 Pa (9.2E-006 mm Hg)
  Log Koa (Koawin est  ): 10.787
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00245 
       Octanol/air (Koa) model:  0.015 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0812 
       Mackay model           :  0.164 
       Octanol/air (Koa) model:  0.546 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.9265 E-12 cm3/molecule-sec
      Half-Life =     0.275 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.297 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.122 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7019
      Log Koc:  3.846 

 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 = 1.497 (BCF = 31.37)
       log Kow used: 2.85 (estimated)

 Volatilization from Water:
    Henry LC:  2.83E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.22E+006  hours   (1.342E+005 days)
    Half-Life from Model Lake : 3.512E+007  hours   (1.464E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               4.60  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.48  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       0.00162         6.6          1000       
   Water     11.6            1.44e+003    1000       
   Soil      88.2            2.88e+003    1000       
   Sediment  0.205           1.3e+004     0          
     Persistence Time: 2.59e+003 hr

    Click to predict properties on the Chemicalize site


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