ChemSpider 2D Image | 1-Allyl-4-(1-prop-2-ynyl-1H-benzoimidazol-2-yl)-pyrrolidin-2-one | C17H17N3O

1-Allyl-4-(1-prop-2-ynyl-1H-benzoimidazol-2-yl)-pyrrolidin-2-one

  • Molecular FormulaC17H17N3O
  • Average mass279.336 Da
  • Monoisotopic mass279.137177 Da
  • ChemSpider ID2260758

More details:

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

1-Allyl-4-(1-prop-2-ynyl-1H-benzoimidazol-2-yl)-pyrrolidin-2-one
1-Allyl-4-[1-(2-propin-1-yl)-1H-benzimidazol-2-yl]-2-pyrrolidinon [German] [ACD/IUPAC Name]
1-Allyl-4-[1-(2-propyn-1-yl)-1H-benzimidazol-2-yl]-2-pyrrolidinone [ACD/IUPAC Name]
1-Allyl-4-[1-(2-propyn-1-yl)-1H-benzimidazol-2-yl]-2-pyrrolidinone [French] [ACD/IUPAC Name]
1-Allyl-4-[1-(prop-2-yn-1-yl)-1H-benzimidazol-2-yl]pyrrolidin-2-one
2-Pyrrolidinone, 1-(2-propen-1-yl)-4-[1-(2-propyn-1-yl)-1H-benzimidazol-2-yl]- [ACD/Index Name]
1-(prop-2-en-1-yl)-4-[1-(prop-2-yn-1-yl)-1H-1,3-benzodiazol-2-yl]pyrrolidin-2-one
1-(prop-2-en-1-yl)-4-[1-(prop-2-yn-1-yl)-1H-benzimidazol-2-yl]pyrrolidin-2-one
1-allyl-4-(1-(prop-2-yn-1-yl)-1H-benzo[d]imidazol-2-yl)pyrrolidin-2-one
1-allyl-4-[1-(2-propynyl)-1H-benzimidazol-2-yl]-2-pyrrolidinone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 11787872 [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: 514.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.6±3.0 kJ/mol
    Flash Point: 265.0±30.1 °C
    Index of Refraction: 1.615
    Molar Refractivity: 84.7±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.46
    ACD/LogD (pH 5.5): 1.95
    ACD/BCF (pH 5.5): 17.74
    ACD/KOC (pH 5.5): 268.13
    ACD/LogD (pH 7.4): 1.98
    ACD/BCF (pH 7.4): 18.81
    ACD/KOC (pH 7.4): 284.25
    Polar Surface Area: 38 Å2
    Polarizability: 33.6±0.5 10-24cm3
    Surface Tension: 44.1±7.0 dyne/cm
    Molar Volume: 242.6±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) =  2.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  489.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6E-010  (Modified Grain method)
    Subcooled liquid VP: 5.16E-008 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):  152
       log Kow used: 2.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  68.103 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.06E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.451E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.37  (KowWin est)
  Log Kaw used:  -10.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.733
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8794
   Biowin2 (Non-Linear Model)     :   0.9097
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4528  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5816  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1877
   Biowin6 (MITI Non-Linear Model):   0.0764
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6035
 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):  6.88E-006 Pa (5.16E-008 mm Hg)
  Log Koa (Koawin est  ): 12.733
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.436 
       Octanol/air (Koa) model:  1.33 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.94 
       Mackay model           :  0.972 
       Octanol/air (Koa) model:  0.991 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 147.9941 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.867 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.203000 E-17 cm3/molecule-sec
      Half-Life =     0.953 Days (at 7E11 mol/cm3)
      Half-Life =     22.863 Hrs
   Fraction sorbed to airborne particulates (phi): 0.956 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.107E+004
      Log Koc:  4.044 

 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 = 1.127 (BCF = 13.41)
       log Kow used: 2.37 (estimated)

 Volatilization from Water:
    Henry LC:  1.06E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.232E+008  hours   (3.846E+007 days)
    Half-Life from Model Lake : 1.007E+010  hours   (4.196E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.78  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.68  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       0.000221        1.61         1000       
   Water     17.5            900          1000       
   Soil      82.4            1.8e+003     1000       
   Sediment  0.114           8.1e+003     0          
     Persistence Time: 1.59e+003 hr

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