ChemSpider 2D Image | 4,7-Dimethoxy-2-(trifluoromethyl)-1H-benzimidazole | C10H9F3N2O2

4,7-Dimethoxy-2-(trifluoromethyl)-1H-benzimidazole

  • Molecular FormulaC10H9F3N2O2
  • Average mass246.186 Da
  • Monoisotopic mass246.061615 Da
  • ChemSpider ID50516

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

1H-Benzimidazole, 4,7-dimethoxy-2-(trifluoromethyl)- [ACD/Index Name]
4,7-Dimethoxy-2-(trifluormethyl)-1H-benzimidazol [German] [ACD/IUPAC Name]
4,7-Dimethoxy-2-(trifluoromethyl)-1H-benzimidazole [ACD/IUPAC Name]
4,7-Diméthoxy-2-(trifluorométhyl)-1H-benzimidazole [French] [ACD/IUPAC Name]
4,7-dimethoxy-2-(trifluoromethyl)-1H-1,3-benzimidazole
4,7-dimethoxy-2-(trifluoromethyl)-1H-1,3-benzodiazole
4,7-Dimethoxy-2-(trifluoromethyl)benzimidazole
4-methoxy-2-(trifluoromethyl)-1H-1,3-benzimidazol-7-yl methyl ether
89427-14-5 [RN]
Benzimidazole, 4,7-dimethoxy-2-(trifluoromethyl)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Bionet2_000672 [DBID]
BRN 4490978 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 354.1±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 57.5±3.0 kJ/mol
    Flash Point: 168.0±27.9 °C
    Index of Refraction: 1.535
    Molar Refractivity: 55.0±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.28
    ACD/LogD (pH 5.5): 1.82
    ACD/BCF (pH 5.5): 14.28
    ACD/KOC (pH 5.5): 232.96
    ACD/LogD (pH 7.4): 1.65
    ACD/BCF (pH 7.4): 9.55
    ACD/KOC (pH 7.4): 155.83
    Polar Surface Area: 47 Å2
    Polarizability: 21.8±0.5 10-24cm3
    Surface Tension: 36.9±3.0 dyne/cm
    Molar Volume: 176.6±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) =  2.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  384.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  138.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.43E-006  (Modified Grain method)
    Subcooled liquid VP: 1.99E-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):  239.9
       log Kow used: 2.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  35.461 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.12E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.931E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.36  (KowWin est)
  Log Kaw used:  -6.339  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.699
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3737
   Biowin2 (Non-Linear Model)     :   0.1597
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0259  (months      )
   Biowin4 (Primary Survey Model) :   3.3724  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4396
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8421
 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):  0.00265 Pa (1.99E-005 mm Hg)
  Log Koa (Koawin est  ): 8.699
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00113 
       Octanol/air (Koa) model:  0.000123 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0392 
       Mackay model           :  0.0829 
       Octanol/air (Koa) model:  0.00972 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.5558 E-12 cm3/molecule-sec
      Half-Life =     0.174 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.085 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0611 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  406.9
      Log Koc:  2.609 

 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 = 1.117 (BCF = 13.08)
       log Kow used: 2.36 (estimated)

 Volatilization from Water:
    Henry LC:  1.12E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.202E+004  hours   (3418 days)
    Half-Life from Model Lake : 8.949E+005  hours   (3.729E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.76  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.66  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       0.0483          4.17         1000       
   Water     18.6            1.44e+003    1000       
   Soil      81.3            2.88e+003    1000       
   Sediment  0.124           1.3e+004     0          
     Persistence Time: 1.8e+003 hr

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