ChemSpider 2D Image | fenflumizol | C23H18F2N2O2

fenflumizol

  • Molecular FormulaC23H18F2N2O2
  • Average mass392.398 Da
  • Monoisotopic mass392.133636 Da
  • ChemSpider ID62144

More details:

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

1H-Imidazole, 2-(2,4-difluorophenyl)-4,5-bis(4-methoxyphenyl)- [ACD/Index Name]
2-(2,4-Difluorophenyl)-4,5-bis(4-methoxyphenyl)-1H-imidazole [ACD/IUPAC Name]
2-(2,4-Difluorophényl)-4,5-bis(4-méthoxyphényl)-1H-imidazole [French] [ACD/IUPAC Name]
2-(2,4-Difluorphenyl)-4,5-bis(4-methoxyphenyl)-1H-imidazol [German] [ACD/IUPAC Name]
73445-46-2 [RN]
fenflumizol [Spanish] [INN]
fenflumizol [INN]
fenflumizole [French] [INN]
FENFLUMIZOLE [INN]
Fenflumizolum [Latin] [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

5102 [DBID]
BRN 4766971 [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: 555.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.5±3.0 kJ/mol
    Flash Point: 289.6±30.1 °C
    Index of Refraction: 1.591
    Molar Refractivity: 105.9±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 6.34
    ACD/LogD (pH 5.5): 5.00
    ACD/BCF (pH 5.5): 3348.48
    ACD/KOC (pH 5.5): 10221.77
    ACD/LogD (pH 7.4): 5.19
    ACD/BCF (pH 7.4): 5197.25
    ACD/KOC (pH 7.4): 15865.43
    Polar Surface Area: 47 Å2
    Polarizability: 42.0±0.5 10-24cm3
    Surface Tension: 44.4±3.0 dyne/cm
    Molar Volume: 313.3±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) =  5.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  599.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.11E-013  (Modified Grain method)
    Subcooled liquid VP: 7.64E-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):  0.03042
       log Kow used: 5.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0069346 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.10E-012  atm-m3/mole
   Group Method:   2.28E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.581E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.91  (KowWin est)
  Log Kaw used:  -9.480  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.390
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7954
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4019  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4627  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0612
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0168
 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):  1.02E-008 Pa (7.64E-011 mm Hg)
  Log Koa (Koawin est  ): 15.390
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  295 
       Octanol/air (Koa) model:  603 
   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 =  70.5697 E-12 cm3/molecule-sec
      Half-Life =     0.152 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.819 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    :  7.259E+005
      Log Koc:  5.861 

 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 = 3.853 (BCF = 7131)
       log Kow used: 5.91 (estimated)

 Volatilization from Water:
    Henry LC:  8.1E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.432E+008  hours   (5.966E+006 days)
    Half-Life from Model Lake : 1.562E+009  hours   (6.508E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              91.73  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    90.96  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       0.0147          3.64         1000       
   Water     1.65            4.32e+003    1000       
   Soil      52.1            8.64e+003    1000       
   Sediment  46.2            3.89e+004    0          
     Persistence Time: 9.27e+003 hr

    Click to predict properties on the Chemicalize site


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