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Search term: MF = 'C_{18}H_{16}F_{3}N_{5}O'
ChemSpider 2D Image | [4-(2-Pyridinyl)-1-piperazinyl][2-(trifluoromethyl)-1H-benzimidazol-5-yl]methanone | C18H16F3N5O

[4-(2-Pyridinyl)-1-piperazinyl][2-(trifluoromethyl)-1H-benzimidazol-5-yl]methanone

  • Molecular FormulaC18H16F3N5O
  • Average mass375.348 Da
  • Monoisotopic mass375.130707 Da
  • ChemSpider ID21362172

More details:

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

[4-(2-Pyridinyl)-1-piperazinyl][2-(trifluormethyl)-1H-benzimidazol-5-yl]methanon [German] [ACD/IUPAC Name]
[4-(2-Pyridinyl)-1-piperazinyl][2-(trifluoromethyl)-1H-benzimidazol-5-yl]methanone [ACD/IUPAC Name]
[4-(2-Pyridinyl)-1-pipérazinyl][2-(trifluorométhyl)-1H-benzimidazol-5-yl]méthanone [French] [ACD/IUPAC Name]
methanone, [4-(2-pyridinyl)-1-piperazinyl][2-(trifluoromethyl)-1H-benzimidazol-5-yl]-
Methanone, [4-(2-pyridinyl)-1-piperazinyl][2-(trifluoromethyl)-1H-benzimidazol-6-yl]- [ACD/Index Name]
(4-Pyridin-2-yl-piperazin-1-yl)-(2-trifluoromethyl-1H-benzoimidazol-5-yl)-methanone
(4-pyridin-2-ylpiperazin-1-yl)-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methanone
[4-(pyridin-2-yl)piperazin-1-yl][2-(trifluoromethyl)-1H-benzimidazol-5-yl]methanone
1010879-50-1 [RN]
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 579.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.7±3.0 kJ/mol
    Flash Point: 304.4±30.1 °C
    Index of Refraction: 1.629
    Molar Refractivity: 93.1±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.90
    ACD/LogD (pH 5.5): -0.63
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.66
    ACD/BCF (pH 7.4): 1.02
    ACD/KOC (pH 7.4): 17.48
    Polar Surface Area: 65 Å2
    Polarizability: 36.9±0.5 10-24cm3
    Surface Tension: 58.6±3.0 dyne/cm
    Molar Volume: 262.2±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) =  2.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  561.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.38E-012  (Modified Grain method)
    Subcooled liquid VP: 7.4E-010 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):  69.43
       log Kow used: 2.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2223.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.62E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.404E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.10  (KowWin est)
  Log Kaw used:  -15.639  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.739
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1013
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3335  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9305  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2077
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3136
 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):  9.87E-008 Pa (7.4E-010 mm Hg)
  Log Koa (Koawin est  ): 17.739
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  30.4 
       Octanol/air (Koa) model:  1.35E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  62.4902 E-12 cm3/molecule-sec
      Half-Life =     0.171 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.054 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.126E+004
      Log Koc:  4.052 

 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 = 0.920 (BCF = 8.31)
       log Kow used: 2.10 (estimated)

 Volatilization from Water:
    Henry LC:  5.62E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.018E+014  hours   (8.41E+012 days)
    Half-Life from Model Lake : 2.202E+015  hours   (9.174E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.35  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.25  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       4.5e-008        4.11         1000       
   Water     20.7            4.32e+003    1000       
   Soil      79.2            8.64e+003    1000       
   Sediment  0.0956          3.89e+004    0          
     Persistence Time: 3.29e+003 hr

    Click to predict properties on the Chemicalize site


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