ChemSpider 2D Image | 4-{1-[2-(3-Methylphenoxy)ethyl]-1H-benzimidazol-2-yl}-1-[3-(trifluoromethyl)phenyl]-2-pyrrolidinone | C27H24F3N3O2

4-{1-[2-(3-Methylphenoxy)ethyl]-1H-benzimidazol-2-yl}-1-[3-(trifluoromethyl)phenyl]-2-pyrrolidinone

  • Molecular FormulaC27H24F3N3O2
  • Average mass479.494 Da
  • Monoisotopic mass479.182068 Da
  • ChemSpider ID3940982

More details:

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

2-Pyrrolidinone, 4-[1-[2-(3-methylphenoxy)ethyl]-1H-benzimidazol-2-yl]-1-[3-(trifluoromethyl)phenyl]- [ACD/Index Name]
4-{1-[2-(3-Methylphenoxy)ethyl]-1H-benzimidazol-2-yl}-1-[3-(trifluormethyl)phenyl]-2-pyrrolidinon [German] [ACD/IUPAC Name]
4-{1-[2-(3-Methylphenoxy)ethyl]-1H-benzimidazol-2-yl}-1-[3-(trifluoromethyl)phenyl]-2-pyrrolidinone [ACD/IUPAC Name]
4-{1-[2-(3-Méthylphénoxy)éthyl]-1H-benzimidazol-2-yl}-1-[3-(trifluorométhyl)phényl]-2-pyrrolidinone [French] [ACD/IUPAC Name]
4-[1-(2-m-Tolyloxy-ethyl)-1H-benzoimidazol-2-yl]-1-(3-trifluoromethyl-phenyl)-pyrrolidin-2-one
4-{1-[2-(3-methylphenoxy)ethyl]-1H-benzimidazol-2-yl}-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one
4-{1-[2-(3-methylphenoxy)ethyl]benzimidazol-2-yl}-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one

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

Density: 1.3±0.1 g/cm3
Boiling Point: 700.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 102.6±3.0 kJ/mol
Flash Point: 377.7±32.9 °C
Index of Refraction: 1.610
Molar Refractivity: 127.4±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.95
ACD/LogD (pH 5.5): 5.73
ACD/BCF (pH 5.5): 12565.54
ACD/KOC (pH 5.5): 28142.88
ACD/LogD (pH 7.4): 5.82
ACD/BCF (pH 7.4): 15517.26
ACD/KOC (pH 7.4): 34753.80
Polar Surface Area: 47 Å2
Polarizability: 50.5±0.5 10-24cm3
Surface Tension: 43.5±7.0 dyne/cm
Molar Volume: 367.4±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) =  5.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  634.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  275.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.55E-014  (Modified Grain method)
    Subcooled liquid VP: 8.97E-012 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):  0.007699
       log Kow used: 5.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00095391 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.78E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.270E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.97  (KowWin est)
  Log Kaw used:  -10.709  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.679
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4502
   Biowin2 (Non-Linear Model)     :   0.0331
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3645  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0270  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0718
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3401
 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):  1.2E-009 Pa (8.97E-012 mm Hg)
  Log Koa (Koawin est  ): 16.679
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.51E+003 
       Octanol/air (Koa) model:  1.17E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 163.3608 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.786 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.703E+006
      Log Koc:  6.231 

 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 = 3.898 (BCF = 7906)
       log Kow used: 5.97 (estimated)

 Volatilization from Water:
    Henry LC:  4.78E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.682E+009  hours   (1.118E+008 days)
    Half-Life from Model Lake : 2.926E+010  hours   (1.219E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              92.02  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.25  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       0.00717         1.57         1000       
   Water     1.59            4.32e+003    1000       
   Soil      49.8            8.64e+003    1000       
   Sediment  48.6            3.89e+004    0          
     Persistence Time: 9.16e+003 hr

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