ChemSpider 2D Image | 2-(p-fluorophenyl)-4-methylimidazole | C10H9FN2

2-(p-fluorophenyl)-4-methylimidazole

  • Molecular FormulaC10H9FN2
  • Average mass176.190 Da
  • Monoisotopic mass176.074982 Da
  • ChemSpider ID160266

More details:

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

104575-40-8 [RN]
1H-Imidazole, 2-(4-fluorophenyl)-4-methyl- [ACD/Index Name]
2-(4-Fluorophenyl)-4-methyl-1H-imidazole [ACD/IUPAC Name]
2-(4-FLUORO-PHENYL)-4-METHYL-1H-IMIDAZOLE
2-(4-Fluorophényl)-4-méthyl-1H-imidazole [French] [ACD/IUPAC Name]
2-(4-Fluorophenyl)-5-methyl-1H-imidazole
2-(4-Fluorphenyl)-4-methyl-1H-imidazol [German] [ACD/IUPAC Name]
2-(p-fluorophenyl)-4-methylimidazole
[104575-40-8] [RN]
114267-97-9 [RN]
More...

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 345.2±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 56.6±3.0 kJ/mol
    Flash Point: 162.5±23.2 °C
    Index of Refraction: 1.571
    Molar Refractivity: 48.2±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.56
    ACD/LogD (pH 5.5): 0.74
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 12.71
    ACD/LogD (pH 7.4): 2.07
    ACD/BCF (pH 7.4): 20.27
    ACD/KOC (pH 7.4): 272.44
    Polar Surface Area: 29 Å2
    Polarizability: 19.1±0.5 10-24cm3
    Surface Tension: 44.6±3.0 dyne/cm
    Molar Volume: 146.7±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) =  2.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  369.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  119.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.11E-006  (Modified Grain method)
    Subcooled liquid VP: 4.42E-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):  366.7
       log Kow used: 2.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  339.36 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.71E-007  atm-m3/mole
   Group Method:   2.68E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.231E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.57  (KowWin est)
  Log Kaw used:  -4.819  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.389
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0917
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3280  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5385  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2879
   Biowin6 (MITI Non-Linear Model):   0.0035
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0128
 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):  0.00589 Pa (4.42E-005 mm Hg)
  Log Koa (Koawin est  ): 7.389
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000509 
       Octanol/air (Koa) model:  6.01E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0181 
       Mackay model           :  0.0391 
       Octanol/air (Koa) model:  0.000481 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.0428 E-12 cm3/molecule-sec
      Half-Life =     0.175 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.103 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0286 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  963.5
      Log Koc:  2.984 

 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 = 1.279 (BCF = 19.02)
       log Kow used: 2.57 (estimated)

 Volatilization from Water:
    Henry LC:  3.71E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2096  hours   (87.34 days)
    Half-Life from Model Lake : 2.298E+004  hours   (957.4 days)

 Removal In Wastewater Treatment:
    Total removal:               3.33  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.21  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.193           4.2          1000       
   Water     22.2            900          1000       
   Soil      77.4            1.8e+003     1000       
   Sediment  0.207           8.1e+003     0          
     Persistence Time: 973 hr

    Click to predict properties on the Chemicalize site


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