ChemSpider 2D Image | 4-(1-Allyl-1H-benzimidazol-2-yl)-1-(4-methylphenyl)-2-pyrrolidinone | C21H21N3O

4-(1-Allyl-1H-benzimidazol-2-yl)-1-(4-methylphenyl)-2-pyrrolidinone

  • Molecular FormulaC21H21N3O
  • Average mass331.411 Da
  • Monoisotopic mass331.168457 Da
  • ChemSpider ID576813

More details:

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

2-Pyrrolidinone, 1-(4-methylphenyl)-4-[1-(2-propen-1-yl)-1H-benzimidazol-2-yl]- [ACD/Index Name]
4-(1-Allyl-1H-benzimidazol-2-yl)-1-(4-methylphenyl)-2-pyrrolidinon [German] [ACD/IUPAC Name]
4-(1-Allyl-1H-benzimidazol-2-yl)-1-(4-methylphenyl)-2-pyrrolidinone [ACD/IUPAC Name]
4-(1-Allyl-1H-benzimidazol-2-yl)-1-(4-méthylphényl)-2-pyrrolidinone [French] [ACD/IUPAC Name]
4-(1-Allyl-1H-benzimidazol-2-yl)-1-(4-methylphenyl)pyrrolidin-2-one
1-(4-methylphenyl)-4-(1-prop-2-enylbenzimidazol-2-yl)pyrrolidin-2-one
1-(4-methylphenyl)-4-[1-(prop-2-en-1-yl)-1H-benzimidazol-2-yl]pyrrolidin-2-one
577959-68-3 [RN]

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

MLS000081514 [DBID]
SMR000043856 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 613.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 91.1±3.0 kJ/mol
    Flash Point: 325.0±31.5 °C
    Index of Refraction: 1.642
    Molar Refractivity: 100.6±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.29
    ACD/LogD (pH 5.5): 3.45
    ACD/BCF (pH 5.5): 223.20
    ACD/KOC (pH 5.5): 1495.68
    ACD/LogD (pH 7.4): 3.61
    ACD/BCF (pH 7.4): 327.26
    ACD/KOC (pH 7.4): 2192.92
    Polar Surface Area: 38 Å2
    Polarizability: 39.9±0.5 10-24cm3
    Surface Tension: 45.9±7.0 dyne/cm
    Molar Volume: 278.4±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) =  4.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  546.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.03E-011  (Modified Grain method)
    Subcooled liquid VP: 1.85E-009 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):  2.419
       log Kow used: 4.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8351 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.26E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.857E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.12  (KowWin est)
  Log Kaw used:  -9.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.408
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9093
   Biowin2 (Non-Linear Model)     :   0.8955
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2629  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4379  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0577
   Biowin6 (MITI Non-Linear Model):   0.0256
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3830
 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):  2.47E-007 Pa (1.85E-009 mm Hg)
  Log Koa (Koawin est  ): 13.408
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  12.2 
       Octanol/air (Koa) model:  6.28 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 137.5216 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.933 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.609E+004
      Log Koc:  4.416 

 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 = 2.474 (BCF = 297.7)
       log Kow used: 4.12 (estimated)

 Volatilization from Water:
    Henry LC:  1.26E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.459E+007  hours   (3.525E+006 days)
    Half-Life from Model Lake : 9.228E+008  hours   (3.845E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              35.83  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    35.46  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       0.0331          1.73         1000       
   Water     13.5            900          1000       
   Soil      82.3            1.8e+003     1000       
   Sediment  4.22            8.1e+003     0          
     Persistence Time: 1.44e+003 hr

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