ChemSpider 2D Image | 5-Trifluoromethyl-1H-benzimidazole | C8H5F3N2

5-Trifluoromethyl-1H-benzimidazole

  • Molecular FormulaC8H5F3N2
  • Average mass186.134 Da
  • Monoisotopic mass186.040482 Da
  • ChemSpider ID310213

More details:

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

1H-Benzimidazole, 5-(trifluoromethyl)- [ACD/Index Name]
326-55-6 [RN]
5-(Trifluormethyl)-1H-benzimidazol [German] [ACD/IUPAC Name]
5-(Trifluoromethyl)-1H-1,3-benzodiazole
5-(Trifluoromethyl)-1H-benzimidazole [ACD/IUPAC Name]
5-(Trifluorométhyl)-1H-benzimidazole [French] [ACD/IUPAC Name]
5-Trifluoromethyl-1H-benzimidazole
6-(trifluoromethyl)-1H-benzo[d]imidazole
[326-55-6] [RN]
1H-Benzimidazole, 5-(trifluoromethyl)- (9CI)
More...

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

CCRIS 4693 [DBID]
NSC403000 [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: 339.3±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 56.0±3.0 kJ/mol
    Flash Point: 159.0±26.5 °C
    Index of Refraction: 1.560
    Molar Refractivity: 41.6±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.96
    ACD/LogD (pH 5.5): 2.13
    ACD/BCF (pH 5.5): 23.94
    ACD/KOC (pH 5.5): 331.28
    ACD/LogD (pH 7.4): 2.16
    ACD/BCF (pH 7.4): 25.65
    ACD/KOC (pH 7.4): 354.89
    Polar Surface Area: 29 Å2
    Polarizability: 16.5±0.5 10-24cm3
    Surface Tension: 39.3±3.0 dyne/cm
    Molar Volume: 128.6±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) =  2.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  336.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  98.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.26E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000271 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):  682.3
       log Kow used: 2.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  121.08 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.19E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.888E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.20  (KowWin est)
  Log Kaw used:  -3.885  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.085
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1385
   Biowin2 (Non-Linear Model)     :   0.0049
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2749  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3048  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2434
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4544
 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):  0.0361 Pa (0.000271 mm Hg)
  Log Koa (Koawin est  ): 6.085
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.3E-005 
       Octanol/air (Koa) model:  2.99E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00299 
       Mackay model           :  0.0066 
       Octanol/air (Koa) model:  2.39E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.2361 E-12 cm3/molecule-sec
      Half-Life =     1.478 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.738 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00479 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  770.6
      Log Koc:  2.887 

 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 = 0.992 (BCF = 9.821)
       log Kow used: 2.20 (estimated)

 Volatilization from Water:
    Henry LC:  3.19E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      251.8  hours   (10.49 days)
    Half-Life from Model Lake :       2861  hours   (119.2 days)

 Removal In Wastewater Treatment:
    Total removal:               2.65  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.38  percent
    Total to Air:                0.18  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.34            35.5         1000       
   Water     27              900          1000       
   Soil      71.5            1.8e+003     1000       
   Sediment  0.136           8.1e+003     0          
     Persistence Time: 869 hr

    Click to predict properties on the Chemicalize site


    Advertisement