ChemSpider 2D Image | 6-Chloro-2-phenyl-1-{[3-(trifluoromethyl)benzyl]oxy}-1H-benzimidazole | C21H14ClF3N2O

6-Chloro-2-phenyl-1-{[3-(trifluoromethyl)benzyl]oxy}-1H-benzimidazole

  • Molecular FormulaC21H14ClF3N2O
  • Average mass402.797 Da
  • Monoisotopic mass402.074677 Da
  • ChemSpider ID2974178

More details:

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

1H-Benzimidazole, 6-chloro-2-phenyl-1-[[3-(trifluoromethyl)phenyl]methoxy]- [ACD/Index Name]
6-Chlor-2-phenyl-1-{[3-(trifluormethyl)benzyl]oxy}-1H-benzimidazol [German] [ACD/IUPAC Name]
6-Chloro-2-phenyl-1-{[3-(trifluoromethyl)benzyl]oxy}-1H-benzimidazole [ACD/IUPAC Name]
6-Chloro-2-phényl-1-{[3-(trifluorométhyl)benzyl]oxy}-1H-benzimidazole [French] [ACD/IUPAC Name]
338978-66-8 [RN]
6-CHLORO-2-PHENYL-1-((3-(TRIFLUOROMETHYL)BENZYL)OXY)-1H-1,3-BENZIMIDAZOLE
6-chloro-2-phenyl-1-{[3-(trifluoromethyl)benzyl]oxy}-1H-1,3-benzimidazole
6-chloro-2-phenyl-1-{[3-(trifluoromethyl)phenyl]methoxy}-1H-1,3-benzodiazole
MFCD00141357 [MDL number]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 509.3±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.0±3.0 kJ/mol
    Flash Point: 261.8±32.9 °C
    Index of Refraction: 1.593
    Molar Refractivity: 102.3±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 7.28
    ACD/LogD (pH 5.5): 6.29
    ACD/BCF (pH 5.5): 35515.26
    ACD/KOC (pH 5.5): 62910.44
    ACD/LogD (pH 7.4): 6.29
    ACD/BCF (pH 7.4): 35528.91
    ACD/KOC (pH 7.4): 62934.63
    Polar Surface Area: 27 Å2
    Polarizability: 40.5±0.5 10-24cm3
    Surface Tension: 40.9±7.0 dyne/cm
    Molar Volume: 301.8±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) =  6.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  522.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.62E-011  (Modified Grain method)
    Subcooled liquid VP: 7.41E-009 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):  0.01017
       log Kow used: 6.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00055561 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.929E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0190
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6115  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8317  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3850
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5005
 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):  9.88E-007 Pa (7.41E-009 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.04 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.9937 E-12 cm3/molecule-sec
      Half-Life =     0.382 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.585 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.184E+006
      Log Koc:  6.791 

 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 = 4.224 (BCF = 1.675e+004)
       log Kow used: 6.39 (estimated)

 Volatilization from Water:
    Henry LC:  2.93E-009 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 4.012E+005  hours   (1.672E+004 days)
    Half-Life from Model Lake : 4.377E+006  hours   (1.824E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.26  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.49  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       0.0253          9.17         1000       
   Water     1.03            4.32e+003    1000       
   Soil      47.7            8.64e+003    1000       
   Sediment  51.2            3.89e+004    0          
     Persistence Time: 1.09e+004 hr

    Click to predict properties on the Chemicalize site


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