ChemSpider 2D Image | 4-[1-(2,5-Dimethylbenzyl)-1H-benzimidazol-2-yl]-1-(2-methoxyphenyl)-2-pyrrolidinone | C27H27N3O2

4-[1-(2,5-Dimethylbenzyl)-1H-benzimidazol-2-yl]-1-(2-methoxyphenyl)-2-pyrrolidinone

  • Molecular FormulaC27H27N3O2
  • Average mass425.522 Da
  • Monoisotopic mass425.210327 Da
  • ChemSpider ID3601103

More details:

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

2-Pyrrolidinone, 4-[1-[(2,5-dimethylphenyl)methyl]-1H-benzimidazol-2-yl]-1-(2-methoxyphenyl)- [ACD/Index Name]
4-[1-(2,5-Dimethylbenzyl)-1H-benzimidazol-2-yl]-1-(2-methoxyphenyl)-2-pyrrolidinon [German] [ACD/IUPAC Name]
4-[1-(2,5-Dimethylbenzyl)-1H-benzimidazol-2-yl]-1-(2-methoxyphenyl)-2-pyrrolidinone [ACD/IUPAC Name]
4-[1-(2,5-Diméthylbenzyl)-1H-benzimidazol-2-yl]-1-(2-méthoxyphényl)-2-pyrrolidinone [French] [ACD/IUPAC Name]
4-(1-(2,5-dimethylbenzyl)-1H-benzo[d]imidazol-2-yl)-1-(2-methoxyphenyl)pyrrolidin-2-one
4-[1-(2,5-dimethylbenzyl)-1H-benzimidazol-2-yl]-1-(2-methoxyphenyl)pyrrolidin-2-one
4-[1-(2,5-Dimethyl-benzyl)-1H-benzoimidazol-2-yl]-1-(2-methoxy-phenyl)-pyrrolidin-2-one
4-[1-[(2,5-dimethylphenyl)methyl]benzimidazol-2-yl]-1-(2-methoxyphenyl)pyrrolidin-2-one
4-{1-[(2,5-dimethylphenyl)methyl]-1H-1,3-benzodiazol-2-yl}-1-(2-methoxyphenyl)pyrrolidin-2-one
4-{1-[(2,5-dimethylphenyl)methyl]benzimidazol-2-yl}-1-(2-methoxyphenyl)pyrrolidin-2-one
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 705.5±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 103.2±3.0 kJ/mol
    Flash Point: 380.5±32.9 °C
    Index of Refraction: 1.641
    Molar Refractivity: 126.9±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.94
    ACD/LogD (pH 5.5): 5.15
    ACD/BCF (pH 5.5): 4434.64
    ACD/KOC (pH 5.5): 12818.64
    ACD/LogD (pH 7.4): 5.30
    ACD/BCF (pH 7.4): 6308.58
    ACD/KOC (pH 7.4): 18235.38
    Polar Surface Area: 47 Å2
    Polarizability: 50.3±0.5 10-24cm3
    Surface Tension: 45.4±7.0 dyne/cm
    Molar Volume: 351.8±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) =  5.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  643.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  279.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.44E-015  (Modified Grain method)
    Subcooled liquid VP: 5.46E-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):  0.03424
       log Kow used: 5.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.013921 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.04E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.380E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.61  (KowWin est)
  Log Kaw used:  -11.686  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.296
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0510
   Biowin2 (Non-Linear Model)     :   0.9743
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9219  (months      )
   Biowin4 (Primary Survey Model) :   3.3108  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0842
   Biowin6 (MITI Non-Linear Model):   0.0068
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7554
 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):  7.28E-010 Pa (5.46E-012 mm Hg)
  Log Koa (Koawin est  ): 17.296
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.12E+003 
       Octanol/air (Koa) model:  4.85E+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 = 123.7207 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.037 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    :  3.706E+005
      Log Koc:  5.569 

 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 = 3.621 (BCF = 4180)
       log Kow used: 5.61 (estimated)

 Volatilization from Water:
    Henry LC:  5.04E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.396E+010  hours   (9.985E+008 days)
    Half-Life from Model Lake : 2.614E+011  hours   (1.089E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              89.52  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.77  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       0.0178          2.07         1000       
   Water     4.28            1.44e+003    1000       
   Soil      50.7            2.88e+003    1000       
   Sediment  45              1.3e+004     0          
     Persistence Time: 3.57e+003 hr

    Click to predict properties on the Chemicalize site


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