ChemSpider 2D Image | 1-(2,5-Dimethoxyphenyl)-4-[1-(4-fluorobenzyl)-1H-benzimidazol-2-yl]-2-pyrrolidinone | C26H24FN3O3

1-(2,5-Dimethoxyphenyl)-4-[1-(4-fluorobenzyl)-1H-benzimidazol-2-yl]-2-pyrrolidinone

  • Molecular FormulaC26H24FN3O3
  • Average mass445.486 Da
  • Monoisotopic mass445.180176 Da
  • ChemSpider ID3941387

More details:

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

1-(2,5-Dimethoxyphenyl)-4-[1-(4-fluorbenzyl)-1H-benzimidazol-2-yl]-2-pyrrolidinon [German] [ACD/IUPAC Name]
1-(2,5-Dimethoxyphenyl)-4-[1-(4-fluorobenzyl)-1H-benzimidazol-2-yl]-2-pyrrolidinone [ACD/IUPAC Name]
1-(2,5-Diméthoxyphényl)-4-[1-(4-fluorobenzyl)-1H-benzimidazol-2-yl]-2-pyrrolidinone [French] [ACD/IUPAC Name]
2-Pyrrolidinone, 1-(2,5-dimethoxyphenyl)-4-[1-[(4-fluorophenyl)methyl]-1H-benzimidazol-2-yl]- [ACD/Index Name]
1-(2,5-dimethoxyphenyl)-4-(1-(4-fluorobenzyl)-1H-benzo[d]imidazol-2-yl)pyrrolidin-2-one
1-(2,5-dimethoxyphenyl)-4-[1-(4-fluorobenzyl)-1H-benzimidazol-2-yl]pyrrolidin-2-one
1-(2,5-Dimethoxy-phenyl)-4-[1-(4-fluoro-benzyl)-1H-benzoimidazol-2-yl]-pyrrolidin-2-one
1-(2,5-dimethoxyphenyl)-4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one
1-(2,5-dimethoxyphenyl)-4-{1-[(4-fluorophenyl)methyl]-1H-1,3-benzodiazol-2-yl}pyrrolidin-2-one
1-(2,5-dimethoxyphenyl)-4-{1-[(4-fluorophenyl)methyl]benzimidazol-2-yl}pyrrolidin-2-one
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 730.9±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.4 mmHg at 25°C
    Enthalpy of Vaporization: 106.7±3.0 kJ/mol
    Flash Point: 395.8±32.9 °C
    Index of Refraction: 1.634
    Molar Refractivity: 123.7±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.03
    ACD/LogD (pH 5.5): 4.39
    ACD/BCF (pH 5.5): 1193.62
    ACD/KOC (pH 5.5): 5068.20
    ACD/LogD (pH 7.4): 4.53
    ACD/BCF (pH 7.4): 1631.65
    ACD/KOC (pH 7.4): 6928.14
    Polar Surface Area: 57 Å2
    Polarizability: 49.0±0.5 10-24cm3
    Surface Tension: 46.1±7.0 dyne/cm
    Molar Volume: 345.9±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) =  4.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  640.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  278.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.95E-015  (Modified Grain method)
    Subcooled liquid VP: 6.25E-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):  0.1269
       log Kow used: 4.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.06694 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.86E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.596E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.80  (KowWin est)
  Log Kaw used:  -12.932  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.732
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2541
   Biowin2 (Non-Linear Model)     :   0.0023
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5624  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.5096  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0135
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9134
 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):  8.33E-010 Pa (6.25E-012 mm Hg)
  Log Koa (Koawin est  ): 17.732
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.6E+003 
       Octanol/air (Koa) model:  1.32E+005 
   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 = 218.9509 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.586 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    :  1.596E+005
      Log Koc:  5.203 

 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 = 2.995 (BCF = 988.4)
       log Kow used: 4.80 (estimated)

 Volatilization from Water:
    Henry LC:  2.86E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.321E+011  hours   (1.8E+010 days)
    Half-Life from Model Lake : 4.714E+012  hours   (1.964E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              70.37  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    69.74  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       0.00108         1.17         1000       
   Water     3.4             4.32e+003    1000       
   Soil      86.1            8.64e+003    1000       
   Sediment  10.5            3.89e+004    0          
     Persistence Time: 8.4e+003 hr

    Click to predict properties on the Chemicalize site


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