ChemSpider 2D Image | 5-TRIFLUOROMETHOXY-1,3-DIHYDRO-2H-BENZIMIDAZOL-2-THIONE | C8H5F3N2OS

5-TRIFLUOROMETHOXY-1,3-DIHYDRO-2H-BENZIMIDAZOL-2-THIONE

  • Molecular FormulaC8H5F3N2OS
  • Average mass234.198 Da
  • Monoisotopic mass234.007462 Da
  • ChemSpider ID14752824

More details:

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

2H-Benzimidazole-2-thione, 1,3-dihydro-5-(trifluoromethoxy)- [ACD/Index Name]
5-(Trifluormethoxy)-1,3-dihydro-2H-benzimidazol-2-thion [German] [ACD/IUPAC Name]
5-(Trifluoromethoxy)-1,3-dihydro-2H-benzimidazole-2-thione [ACD/IUPAC Name]
5-(Trifluorométhoxy)-1,3-dihydro-2H-benzimidazole-2-thione [French] [ACD/IUPAC Name]
5-TRIFLUOROMETHOXY-1,3-DIHYDRO-2H-BENZIMIDAZOL-2-THIONE
97963-59-2 [RN]
5-(trifluoromethoxy)-1,3-dihydrobenzimidazole-2-thione
5-(Trifluoromethoxy)-1H-benzo[d]imidazole-2(3H)-thione
5-TRIFLUOROMETHOXY-1,3-DIHYDRO-2H-BENZO[D]IMIDAZOL-2-THIONE
6-(trifluoromethoxy)benzimidazole-2-thiol
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.6±0.1 g/cm3
Boiling Point: 315.1±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.6±3.0 kJ/mol
Flash Point: 144.4±30.7 °C
Index of Refraction: 1.619
Molar Refractivity: 51.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.43
ACD/LogD (pH 5.5): 0.49
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.35
ACD/LogD (pH 7.4): 0.43
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.62
Polar Surface Area: 77 Å2
Polarizability: 20.6±0.5 10-24cm3
Surface Tension: 49.9±3.0 dyne/cm
Molar Volume: 148.1±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) =  2.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  387.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  134.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.34E-006  (Modified Grain method)
    Subcooled liquid VP: 1.69E-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):  83.39
       log Kow used: 2.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28.618 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.66E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.952E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.97  (KowWin est)
  Log Kaw used:  -6.168  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.138
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2475
   Biowin2 (Non-Linear Model)     :   0.0232
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1105  (months      )
   Biowin4 (Primary Survey Model) :   3.3126  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2874
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7278
 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):  0.00225 Pa (1.69E-005 mm Hg)
  Log Koa (Koawin est  ): 9.138
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00133 
       Octanol/air (Koa) model:  0.000337 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0459 
       Mackay model           :  0.0963 
       Octanol/air (Koa) model:  0.0263 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 196.7762 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.652 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0711 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  506.6
      Log Koc:  2.705 

 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 = 1.590 (BCF = 38.88)
       log Kow used: 2.97 (estimated)

 Volatilization from Water:
    Henry LC:  1.66E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.398E+004  hours   (2249 days)
    Half-Life from Model Lake :  5.89E+005  hours   (2.454E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               5.44  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.32  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       0.0281          1.3          1000       
   Water     14.7            1.44e+003    1000       
   Soil      84.9            2.88e+003    1000       
   Sediment  0.343           1.3e+004     0          
     Persistence Time: 1.74e+003 hr

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