ChemSpider 2D Image | 1-(4-Methoxyphenyl)-4-(1-octyl-1H-benzimidazol-2-yl)-2-pyrrolidinone | C26H33N3O2

1-(4-Methoxyphenyl)-4-(1-octyl-1H-benzimidazol-2-yl)-2-pyrrolidinone

  • Molecular FormulaC26H33N3O2
  • Average mass419.559 Da
  • Monoisotopic mass419.257263 Da
  • ChemSpider ID3109325

More details:

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

1-(4-Methoxyphenyl)-4-(1-octyl-1H-benzimidazol-2-yl)-2-pyrrolidinon [German] [ACD/IUPAC Name]
1-(4-Methoxyphenyl)-4-(1-octyl-1H-benzimidazol-2-yl)-2-pyrrolidinone [ACD/IUPAC Name]
1-(4-Méthoxyphényl)-4-(1-octyl-1H-benzimidazol-2-yl)-2-pyrrolidinone [French] [ACD/IUPAC Name]
2-Pyrrolidinone, 1-(4-methoxyphenyl)-4-(1-octyl-1H-benzimidazol-2-yl)- [ACD/Index Name]
1-(4-methoxyphenyl)-4-(1-octyl-1H-benzimidazol-2-yl)pyrrolidin-2-one
1-(4-Methoxy-phenyl)-4-(1-octyl-1H-benzoimidazol-2-yl)-pyrrolidin-2-one
1-(4-methoxyphenyl)-4-(1-octylbenzimidazol-2-yl)pyrrolidin-2-one
845903-55-1 [RN]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 662.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 97.5±3.0 kJ/mol
    Flash Point: 354.7±30.1 °C
    Index of Refraction: 1.601
    Molar Refractivity: 125.0±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 1
    ACD/LogP: 6.54
    ACD/LogD (pH 5.5): 5.98
    ACD/BCF (pH 5.5): 16811.52
    ACD/KOC (pH 5.5): 29004.72
    ACD/LogD (pH 7.4): 6.34
    ACD/BCF (pH 7.4): 38342.18
    ACD/KOC (pH 7.4): 66151.32
    Polar Surface Area: 47 Å2
    Polarizability: 49.6±0.5 10-24cm3
    Surface Tension: 43.3±7.0 dyne/cm
    Molar Volume: 365.1±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) =  6.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  616.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  267.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.83E-014  (Modified Grain method)
    Subcooled liquid VP: 2.66E-011 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):  0.0107
       log Kow used: 6.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.007314 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.73E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.008E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.25  (KowWin est)
  Log Kaw used:  -9.817  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.067
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0530
   Biowin2 (Non-Linear Model)     :   0.9880
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3831  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7255  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2280
   Biowin6 (MITI Non-Linear Model):   0.0668
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9336
 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):  3.55E-009 Pa (2.66E-011 mm Hg)
  Log Koa (Koawin est  ): 16.067
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  846 
       Octanol/air (Koa) model:  2.86E+003 
   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 = 116.5396 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.101 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    :  2.447E+005
      Log Koc:  5.389 

 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 = 2.610 (BCF = 407.7)
       log Kow used: 6.25 (estimated)

 Volatilization from Water:
    Henry LC:  3.73E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.215E+008  hours   (1.34E+007 days)
    Half-Life from Model Lake : 3.507E+009  hours   (1.461E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              92.97  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.20  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       0.0329          2.2          1000       
   Water     3.13            900          1000       
   Soil      34.3            1.8e+003     1000       
   Sediment  62.5            8.1e+003     0          
     Persistence Time: 2.78e+003 hr

    Click to predict properties on the Chemicalize site


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