ChemSpider 2D Image | 4-{1-[2-(2-Methylphenoxy)ethyl]-1H-benzimidazol-2-yl}-1-phenyl-2-pyrrolidinone | C26H25N3O2

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

  • Molecular FormulaC26H25N3O2
  • Average mass411.496 Da
  • Monoisotopic mass411.194672 Da
  • ChemSpider ID2220591

More details:

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

2-Pyrrolidinone, 4-[1-[2-(2-methylphenoxy)ethyl]-1H-benzimidazol-2-yl]-1-phenyl- [ACD/Index Name]
4-{1-[2-(2-Methylphenoxy)ethyl]-1H-benzimidazol-2-yl}-1-phenyl-2-pyrrolidinon [German] [ACD/IUPAC Name]
4-{1-[2-(2-Methylphenoxy)ethyl]-1H-benzimidazol-2-yl}-1-phenyl-2-pyrrolidinone [ACD/IUPAC Name]
4-{1-[2-(2-Méthylphénoxy)éthyl]-1H-benzimidazol-2-yl}-1-phényl-2-pyrrolidinone [French] [ACD/IUPAC Name]
1-phenyl-4-(1-(2-(o-tolyloxy)ethyl)-1H-benzo[d]imidazol-2-yl)pyrrolidin-2-one
4-{1-[2-(2-methylphenoxy)ethyl]-1H-1,3-benzodiazol-2-yl}-1-phenylpyrrolidin-2-one
4-{1-[2-(2-methylphenoxy)ethyl]-1H-benzimidazol-2-yl}-1-phenylpyrrolidin-2-one
4-{1-[2-(2-methylphenoxy)ethyl]benzimidazol-2-yl}-1-phenylpyrrolidin-2-one
694488-88-5 [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: 688.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 100.9±3.0 kJ/mol
Flash Point: 370.0±31.5 °C
Index of Refraction: 1.647
Molar Refractivity: 122.7±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.38
ACD/LogD (pH 5.5): 4.59
ACD/BCF (pH 5.5): 1681.38
ACD/KOC (pH 5.5): 6480.77
ACD/LogD (pH 7.4): 4.72
ACD/BCF (pH 7.4): 2293.63
ACD/KOC (pH 7.4): 8840.64
Polar Surface Area: 47 Å2
Polarizability: 48.6±0.5 10-24cm3
Surface Tension: 48.3±7.0 dyne/cm
Molar Volume: 337.5±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) =  5.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  631.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  274.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.99E-014  (Modified Grain method)
    Subcooled liquid VP: 1.1E-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):  0.1372
       log Kow used: 5.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.043936 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.50E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.854E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.01  (KowWin est)
  Log Kaw used:  -11.648  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.658
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1311
   Biowin2 (Non-Linear Model)     :   0.9937
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0498  (months      )
   Biowin4 (Primary Survey Model) :   3.4044  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0866
   Biowin6 (MITI Non-Linear Model):   0.0246
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2174
 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):  1.47E-009 Pa (1.1E-011 mm Hg)
  Log Koa (Koawin est  ): 16.658
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.05E+003 
       Octanol/air (Koa) model:  1.12E+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 = 144.1209 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.891 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    :  2.437E+005
      Log Koc:  5.387 

 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 = 3.156 (BCF = 1434)
       log Kow used: 5.01 (estimated)

 Volatilization from Water:
    Henry LC:  5.5E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.159E+010  hours   (8.998E+008 days)
    Half-Life from Model Lake : 2.356E+011  hours   (9.816E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              78.02  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.34  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       0.0168          1.78         1000       
   Water     7.35            1.44e+003    1000       
   Soil      69.7            2.88e+003    1000       
   Sediment  22.9            1.3e+004     0          
     Persistence Time: 2.77e+003 hr

Click to predict properties on the Chemicalize site


Advertisement