ChemSpider 2D Image | 1-(2,5-Dimethoxyphenyl)-4-{1-[3-(3-methylphenoxy)propyl]-1H-benzimidazol-2-yl}-2-pyrrolidinone | C29H31N3O4

1-(2,5-Dimethoxyphenyl)-4-{1-[3-(3-methylphenoxy)propyl]-1H-benzimidazol-2-yl}-2-pyrrolidinone

  • Molecular FormulaC29H31N3O4
  • Average mass485.574 Da
  • Monoisotopic mass485.231445 Da
  • ChemSpider ID3941433

More details:

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

1-(2,5-Dimethoxyphenyl)-4-{1-[3-(3-methylphenoxy)propyl]-1H-benzimidazol-2-yl}-2-pyrrolidinon [German] [ACD/IUPAC Name]
1-(2,5-Dimethoxyphenyl)-4-{1-[3-(3-methylphenoxy)propyl]-1H-benzimidazol-2-yl}-2-pyrrolidinone [ACD/IUPAC Name]
1-(2,5-Diméthoxyphényl)-4-{1-[3-(3-méthylphénoxy)propyl]-1H-benzimidazol-2-yl}-2-pyrrolidinone [French] [ACD/IUPAC Name]
1-(2,5-Dimethoxyphenyl)-4-{1-[3-(3-methylphenoxy)propyl]-1H-benzimidazol-2-yl}pyrrolidin-2-one
2-Pyrrolidinone, 1-(2,5-dimethoxyphenyl)-4-[1-[3-(3-methylphenoxy)propyl]-1H-benzimidazol-2-yl]- [ACD/Index Name]
1-(2,5-dimethoxyphenyl)-4-(1-(3-(m-tolyloxy)propyl)-1H-benzo[d]imidazol-2-yl)pyrrolidin-2-one
1-(2,5-dimethoxyphenyl)-4-[1-[3-(3-methylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
1-(2,5-dimethoxyphenyl)-4-{1-[3-(3-methylphenoxy)propyl]-1H-1,3-benzodiazol-2-yl}pyrrolidin-2-one
1-(2,5-dimethoxyphenyl)-4-{1-[3-(3-methylphenoxy)propyl]benzimidazol-2-yl}pyrrolidin-2-one
862828-61-3 [RN]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 755.4±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.5 mmHg at 25°C
    Enthalpy of Vaporization: 110.1±3.0 kJ/mol
    Flash Point: 410.6±32.9 °C
    Index of Refraction: 1.617
    Molar Refractivity: 138.9±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 5.91
    ACD/LogD (pH 5.5): 4.82
    ACD/BCF (pH 5.5): 2362.92
    ACD/KOC (pH 5.5): 7681.75
    ACD/LogD (pH 7.4): 5.07
    ACD/BCF (pH 7.4): 4154.40
    ACD/KOC (pH 7.4): 13505.77
    Polar Surface Area: 66 Å2
    Polarizability: 55.1±0.5 10-24cm3
    Surface Tension: 45.2±7.0 dyne/cm
    Molar Volume: 396.7±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) =  5.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  690.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  301.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.46E-016  (Modified Grain method)
    Subcooled liquid VP: 3.02E-013 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):  0.01296
       log Kow used: 5.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0033336 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.55E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.213E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.66  (KowWin est)
  Log Kaw used:  -13.982  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.642
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2316
   Biowin2 (Non-Linear Model)     :   0.9988
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7478  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4469  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2905
   Biowin6 (MITI Non-Linear Model):   0.0499
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0218
 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):  4.03E-011 Pa (3.02E-013 mm Hg)
  Log Koa (Koawin est  ): 19.642
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.45E+004 
       Octanol/air (Koa) model:  1.08E+007 
   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 = 283.4931 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.165 Min
   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    :  1.001E+006
      Log Koc:  6.000 

 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 = 3.659 (BCF = 4562)
       log Kow used: 5.66 (estimated)

 Volatilization from Water:
    Henry LC:  2.55E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.06E+012  hours   (2.108E+011 days)
    Half-Life from Model Lake : 5.519E+013  hours   (2.3E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              89.99  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.24  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       0.00145         0.906        1000       
   Water     1.85            4.32e+003    1000       
   Soil      63.8            8.64e+003    1000       
   Sediment  34.4            3.89e+004    0          
     Persistence Time: 1.03e+004 hr

    Click to predict properties on the Chemicalize site


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