ChemSpider 2D Image | 4-[1-(2-{2-Methoxy-4-[(1E)-1-propen-1-yl]phenoxy}ethyl)-1H-benzimidazol-2-yl]-1-(2-methylphenyl)-2-pyrrolidinone | C30H31N3O3

4-[1-(2-{2-Methoxy-4-[(1E)-1-propen-1-yl]phenoxy}ethyl)-1H-benzimidazol-2-yl]-1-(2-methylphenyl)-2-pyrrolidinone

  • Molecular FormulaC30H31N3O3
  • Average mass481.585 Da
  • Monoisotopic mass481.236542 Da
  • ChemSpider ID12255554

  • Double-bond stereo - Double-bond stereo

More details:

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

2-Pyrrolidinone, 4-[1-[2-[2-methoxy-4-[(1E)-1-propen-1-yl]phenoxy]ethyl]-1H-benzimidazol-2-yl]-1-(2-methylphenyl)- [ACD/Index Name]
4-[1-(2-{2-Methoxy-4-[(1E)-1-propen-1-yl]phenoxy}ethyl)-1H-benzimidazol-2-yl]-1-(2-methylphenyl)-2-pyrrolidinon [German] [ACD/IUPAC Name]
4-[1-(2-{2-Methoxy-4-[(1E)-1-propen-1-yl]phenoxy}ethyl)-1H-benzimidazol-2-yl]-1-(2-methylphenyl)-2-pyrrolidinone [ACD/IUPAC Name]
4-[1-(2-{2-Méthoxy-4-[(1E)-1-propén-1-yl]phénoxy}éthyl)-1H-benzimidazol-2-yl]-1-(2-méthylphényl)-2-pyrrolidinone [French] [ACD/IUPAC Name]
4-(1-{2-[4-((1E)prop-1-enyl)-2-methoxyphenoxy]ethyl}benzimidazol-2-yl)-1-(2-methylphenyl)pyrrolidin-2-one
4-[1-(2-{2-methoxy-4-[(1E)-prop-1-en-1-yl]phenoxy}ethyl)-1H-benzimidazol-2-yl]-1-(2-methylphenyl)pyrrolidin-2-one
4-[1-[2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]ethyl]benzimidazol-2-yl]-1-(2-methylphenyl)pyrrolidin-2-one
4-{1-[2-(2-Methoxy-4-propenyl-phenoxy)-ethyl]-1H-benzoimidazol-2-yl}-1-o-tolyl-pyrrolidin-2-one

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

Density: 1.2±0.1 g/cm3
Boiling Point: 759.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 110.6±3.0 kJ/mol
Flash Point: 412.8±32.9 °C
Index of Refraction: 1.617
Molar Refractivity: 142.1±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 6.30
ACD/LogD (pH 5.5): 5.36
ACD/BCF (pH 5.5): 6451.58
ACD/KOC (pH 5.5): 16983.91
ACD/LogD (pH 7.4): 5.49
ACD/BCF (pH 7.4): 8773.55
ACD/KOC (pH 7.4): 23096.54
Polar Surface Area: 57 Å2
Polarizability: 56.3±0.5 10-24cm3
Surface Tension: 44.3±7.0 dyne/cm
Molar Volume: 406.3±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) =  5.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  693.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  302.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.95E-016  (Modified Grain method)
    Subcooled liquid VP: 2.49E-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):  0.008813
       log Kow used: 5.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0013464 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.61E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.402E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.89  (KowWin est)
  Log Kaw used:  -12.972  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.862
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1016
   Biowin2 (Non-Linear Model)     :   0.9891
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8147  (months      )
   Biowin4 (Primary Survey Model) :   3.3755  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0701
   Biowin6 (MITI Non-Linear Model):   0.0107
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3729
 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):  3.32E-011 Pa (2.49E-013 mm Hg)
  Log Koa (Koawin est  ): 18.862
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.04E+004 
       Octanol/air (Koa) model:  1.79E+006 
   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 = 195.4180 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 203.0180 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.657 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.632 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.825000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   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    :  1.022E+006
      Log Koc:  6.009 

 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 = 3.833 (BCF = 6808)
       log Kow used: 5.89 (estimated)

 Volatilization from Water:
    Henry LC:  2.61E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.923E+011  hours   (2.051E+010 days)
    Half-Life from Model Lake :  5.37E+012  hours   (2.238E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              91.62  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    90.86  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       0.0102          0.991        1000       
   Water     3.27            1.44e+003    1000       
   Soil      41.8            2.88e+003    1000       
   Sediment  55              1.3e+004     0          
     Persistence Time: 3.82e+003 hr

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