ChemSpider 2D Image | [1-(4-Fluorophenyl)-5-methyl-1H-pyrazol-4-yl]methanol | C11H11FN2O

[1-(4-Fluorophenyl)-5-methyl-1H-pyrazol-4-yl]methanol

  • Molecular FormulaC11H11FN2O
  • Average mass206.216 Da
  • Monoisotopic mass206.085541 Da
  • ChemSpider ID2060913

More details:

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

[1-(4-Fluorophenyl)-5-methyl-1H-pyrazol-4-yl]methanol [ACD/IUPAC Name]
[1-(4-Fluorophényl)-5-méthyl-1H-pyrazol-4-yl]méthanol [French] [ACD/IUPAC Name]
[1-(4-Fluorphenyl)-5-methyl-1H-pyrazol-4-yl]methanol [German] [ACD/IUPAC Name]
1H-Pyrazole-4-methanol, 1-(4-fluorophenyl)-5-methyl- [ACD/Index Name]
3919-86-6 [RN]
465514-37-8 [RN]
(1-(4-Fluorophenyl)-5-methyl-1H-pyrazol-4-yl)methanol
[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]methan-1-ol
[1-(4-FLUOROPHENYL)-5-METHYLPYRAZOL-4-YL]METHANOL
1-(4-Fluorophenyl)-4-(hydroxymethyl)-5-methyl-1H-pyrazole, 1-Fluoro-4-[4-(hydroxymethyl)-5-methyl-1H-pyrazol-1-yl]benzene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD03644148 [DBID]
Maybridge3_004281 [DBID]
SDCCGMLS-0066168.P001 [DBID]
ZINC00161957 [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: 340.3±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.6±3.0 kJ/mol
    Flash Point: 159.6±26.5 °C
    Index of Refraction: 1.579
    Molar Refractivity: 55.7±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.44
    ACD/LogD (pH 5.5): 1.62
    ACD/BCF (pH 5.5): 10.05
    ACD/KOC (pH 5.5): 181.60
    ACD/LogD (pH 7.4): 1.62
    ACD/BCF (pH 7.4): 10.06
    ACD/KOC (pH 7.4): 181.60
    Polar Surface Area: 38 Å2
    Polarizability: 22.1±0.5 10-24cm3
    Surface Tension: 40.2±7.0 dyne/cm
    Molar Volume: 167.5±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) =  1.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  337.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  115.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.53E-006  (Modified Grain method)
    Subcooled liquid VP: 1.18E-005 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):  1576
       log Kow used: 1.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11081 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.97E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.634E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.65  (KowWin est)
  Log Kaw used:  -10.545  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.195
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0528
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4216  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6246  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3040
   Biowin6 (MITI Non-Linear Model):   0.0036
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1126
 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):  0.00157 Pa (1.18E-005 mm Hg)
  Log Koa (Koawin est  ): 12.195
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00191 
       Octanol/air (Koa) model:  0.385 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0644 
       Mackay model           :  0.132 
       Octanol/air (Koa) model:  0.969 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 114.9484 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.117 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0984 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  95.05
      Log Koc:  1.978 

 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 = -0.077 (BCF = 0.8369)
       log Kow used: 1.65 (estimated)

 Volatilization from Water:
    Henry LC:  6.97E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.206E+009  hours   (5.026E+007 days)
    Half-Life from Model Lake : 1.316E+010  hours   (5.483E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.03  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.93  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       8.17e-006       2.23         1000       
   Water     29.9            900          1000       
   Soil      70              1.8e+003     1000       
   Sediment  0.0832          8.1e+003     0          
     Persistence Time: 1.25e+003 hr

    Click to predict properties on the Chemicalize site


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