ChemSpider 2D Image | 2-[6-Chloro-2-(trifluoromethyl)-1H-benzimidazol-1-yl]-1-(1-piperidinyl)ethanone | C15H15ClF3N3O

2-[6-Chloro-2-(trifluoromethyl)-1H-benzimidazol-1-yl]-1-(1-piperidinyl)ethanone

  • Molecular FormulaC15H15ClF3N3O
  • Average mass345.747 Da
  • Monoisotopic mass345.085571 Da
  • ChemSpider ID798810

More details:

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

2-[6-Chlor-2-(trifluormethyl)-1H-benzimidazol-1-yl]-1-(1-piperidinyl)ethanon [German] [ACD/IUPAC Name]
2-[6-Chloro-2-(trifluoromethyl)-1H-benzimidazol-1-yl]-1-(1-piperidinyl)ethanone [ACD/IUPAC Name]
2-[6-Chloro-2-(trifluorométhyl)-1H-benzimidazol-1-yl]-1-(1-pipéridinyl)éthanone [French] [ACD/IUPAC Name]
Ethanone, 2-[6-chloro-2-(trifluoromethyl)-1H-benzimidazol-1-yl]-1-(1-piperidinyl)- [ACD/Index Name]
2-[6-CHLORO-2-(TRIFLUOROMETHYL)BENZIMIDAZOL-1-YL]-1-PIPERIDIN-1-YLETHANONE

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

ZINC00499988 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 461.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.2±3.0 kJ/mol
    Flash Point: 232.8±28.7 °C
    Index of Refraction: 1.600
    Molar Refractivity: 80.6±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.96
    ACD/LogD (pH 5.5): 3.40
    ACD/BCF (pH 5.5): 227.67
    ACD/KOC (pH 5.5): 1694.20
    ACD/LogD (pH 7.4): 3.40
    ACD/BCF (pH 7.4): 227.69
    ACD/KOC (pH 7.4): 1694.29
    Polar Surface Area: 38 Å2
    Polarizability: 31.9±0.5 10-24cm3
    Surface Tension: 44.1±7.0 dyne/cm
    Molar Volume: 235.5±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) =  4.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  460.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.41E-009  (Modified Grain method)
    Subcooled liquid VP: 2.65E-007 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):  2.273
       log Kow used: 4.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.511 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.80E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.826E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.05  (KowWin est)
  Log Kaw used:  -8.809  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.859
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0903
   Biowin2 (Non-Linear Model)     :   0.0010
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6613  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1146  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0412
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9944
 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):  3.53E-005 Pa (2.65E-007 mm Hg)
  Log Koa (Koawin est  ): 12.859
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0849 
       Octanol/air (Koa) model:  1.77 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.754 
       Mackay model           :  0.872 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.2054 E-12 cm3/molecule-sec
      Half-Life =     0.622 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.460 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.813 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.36E+004
      Log Koc:  4.373 

 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 = 2.421 (BCF = 263.4)
       log Kow used: 4.05 (estimated)

 Volatilization from Water:
    Henry LC:  3.8E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.865E+007  hours   (1.194E+006 days)
    Half-Life from Model Lake : 3.125E+008  hours   (1.302E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              32.40  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    32.06  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       0.000337        14.9         1000       
   Water     4.01            4.32e+003    1000       
   Soil      94              8.64e+003    1000       
   Sediment  1.96            3.89e+004    0          
     Persistence Time: 8.14e+003 hr

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