ChemSpider 2D Image | 4-{4-(4-Fluorophenyl)-2-[4-(methylsulfanyl)phenyl]-1H-imidazol-5-yl}pyridine | C21H16FN3S

4-{4-(4-Fluorophenyl)-2-[4-(methylsulfanyl)phenyl]-1H-imidazol-5-yl}pyridine

  • Molecular FormulaC21H16FN3S
  • Average mass361.435 Da
  • Monoisotopic mass361.104889 Da
  • ChemSpider ID8017578

More details:

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

4-{4-(4-Fluorophenyl)-2-[4-(methylsulfanyl)phenyl]-1H-imidazol-5-yl}pyridine [ACD/IUPAC Name]
4-{4-(4-Fluorophényl)-2-[4-(méthylsulfanyl)phényl]-1H-imidazol-5-yl}pyridine [French] [ACD/IUPAC Name]
4-{4-(4-Fluorphenyl)-2-[4-(methylsulfanyl)phenyl]-1H-imidazol-5-yl}pyridin [German] [ACD/IUPAC Name]
Pyridine, 4-[4-(4-fluorophenyl)-2-[4-(methylthio)phenyl]-1H-imidazol-5-yl]- [ACD/Index Name]
152121-44-3 [RN]
4-(4-(4-FLUOROPHENYL)-2-(4-(METHYLTHIO)PHENYL)-1H-IMIDAZOL-5-YL)PYRIDINE
4-[4-(4-fluorophenyl)-2-(4-methylsulfanylphenyl)-1H-imidazol-5-yl]pyridine
4-[4-(4-FLUOROPHENYL)-2-[4-(METHYLSULFANYL)PHENYL]-1H-IMIDAZOL-5-YL]PYRIDINE
4-[4-(4-Fluorophenyl)-2-[4-(methylthio)phenyl]-1H-imidazol-5-yl]pyridine
4-[5-(4-Fluoro-phenyl)-2-(4-methylsulfanyl-phenyl)-1H-imidazol-4-yl]-pyridine
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 560.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 81.2±3.0 kJ/mol
    Flash Point: 293.0±30.1 °C
    Index of Refraction: 1.694
    Molar Refractivity: 103.1±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 6.21
    ACD/LogD (pH 5.5): 5.26
    ACD/BCF (pH 5.5): 5767.00
    ACD/KOC (pH 5.5): 16677.00
    ACD/LogD (pH 7.4): 5.30
    ACD/BCF (pH 7.4): 6324.69
    ACD/KOC (pH 7.4): 18289.74
    Polar Surface Area: 67 Å2
    Polarizability: 40.9±0.5 10-24cm3
    Surface Tension: 68.3±5.0 dyne/cm
    Molar Volume: 268.6±5.0 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) =  4.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  605.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.4E-013  (Modified Grain method)
    Subcooled liquid VP: 5.43E-011 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):  0.3049
       log Kow used: 4.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.68146 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.57E-014  atm-m3/mole
   Group Method:   6.58E-016  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.184E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.96  (KowWin est)
  Log Kaw used:  -11.509  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.469
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3891
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7793  (months      )
   Biowin4 (Primary Survey Model) :   3.3210  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2802
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2524
 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):  7.24E-009 Pa (5.43E-011 mm Hg)
  Log Koa (Koawin est  ): 16.469
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  414 
       Octanol/air (Koa) model:  7.23E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.4289 E-12 cm3/molecule-sec
      Half-Life =     0.221 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.650 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.712E+006
      Log Koc:  6.433 

 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 = 3.122 (BCF = 1324)
       log Kow used: 4.96 (estimated)

 Volatilization from Water:
    Henry LC:  7.57E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.47E+010  hours   (6.127E+008 days)
    Half-Life from Model Lake : 1.604E+011  hours   (6.684E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              76.39  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    75.73  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       0.00792         5.3          1000       
   Water     6.52            1.44e+003    1000       
   Soil      75.2            2.88e+003    1000       
   Sediment  18.2            1.3e+004     0          
     Persistence Time: 3.31e+003 hr

    Click to predict properties on the Chemicalize site


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