ChemSpider 2D Image | 1-Ethyl-2-methyl-5-(trifluoromethyl)-1H-benzimidazole | C11H11F3N2

1-Ethyl-2-methyl-5-(trifluoromethyl)-1H-benzimidazole

  • Molecular FormulaC11H11F3N2
  • Average mass228.214 Da
  • Monoisotopic mass228.087433 Da
  • ChemSpider ID108609

More details:

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

1-Ethyl-2-methyl-5-(trifluormethyl)-1H-benzimidazol [German] [ACD/IUPAC Name]
1-Ethyl-2-methyl-5-(trifluoromethyl)-1H-benzimidazole [ACD/IUPAC Name]
1-Éthyl-2-méthyl-5-(trifluorométhyl)-1H-benzimidazole [French] [ACD/IUPAC Name]
1H-Benzimidazole, 1-ethyl-2-methyl-5-(trifluoromethyl)- [ACD/Index Name]
250-243-3 [EINECS]
30563-77-0 [RN]
1-ETHLY-2-METHYL-5-TRIFLUOROMETHYLBENZIMIDAZOLE
1-Ethyl-2-methyl-5-(trifluoromethyl)-1H-1,3-benzodiazole
1-Ethyl-2-methyl-5-(trifluoromethyl)-1H-benzo[d]imidazole
31750-88-6 [RN]
More...

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

Density: 1.3±0.1 g/cm3
Boiling Point: 308.9±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.8±3.0 kJ/mol
Flash Point: 140.6±26.5 °C
Index of Refraction: 1.520
Molar Refractivity: 54.9±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.09
ACD/LogD (pH 5.5): 2.64
ACD/BCF (pH 5.5): 52.89
ACD/KOC (pH 5.5): 515.79
ACD/LogD (pH 7.4): 2.86
ACD/BCF (pH 7.4): 87.18
ACD/KOC (pH 7.4): 850.23
Polar Surface Area: 18 Å2
Polarizability: 21.8±0.5 10-24cm3
Surface Tension: 30.4±7.0 dyne/cm
Molar Volume: 180.5±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) =  3.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  331.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  106.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.64E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000353 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):  18.28
       log Kow used: 3.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.137 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.96E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.265E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.78  (KowWin est)
  Log Kaw used:  -2.390  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.170
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1731
   Biowin2 (Non-Linear Model)     :   0.0048
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1070  (months      )
   Biowin4 (Primary Survey Model) :   3.1755  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2013
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1244
 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):  0.0471 Pa (0.000353 mm Hg)
  Log Koa (Koawin est  ): 6.170
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.37E-005 
       Octanol/air (Koa) model:  3.63E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0023 
       Mackay model           :  0.00507 
       Octanol/air (Koa) model:  2.9E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.4692 E-12 cm3/molecule-sec
      Half-Life =     0.858 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.294 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00369 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4070
      Log Koc:  3.610 

 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 = 2.213 (BCF = 163.4)
       log Kow used: 3.78 (estimated)

 Volatilization from Water:
    Henry LC:  9.96E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      10.42  hours
    Half-Life from Model Lake :      240.4  hours   (10.02 days)

 Removal In Wastewater Treatment:
    Total removal:              24.54  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    20.44  percent
    Total to Air:                3.86  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.68            20.6         1000       
   Water     10.2            1.44e+003    1000       
   Soil      87.3            2.88e+003    1000       
   Sediment  1.78            1.3e+004     0          
     Persistence Time: 1.52e+003 hr

Click to predict properties on the Chemicalize site


Advertisement