ChemSpider 2D Image | 1-(4-Butylphenyl)-4-[1-(2-propyn-1-yl)-1H-benzimidazol-2-yl]-2-pyrrolidinone | C24H25N3O

1-(4-Butylphenyl)-4-[1-(2-propyn-1-yl)-1H-benzimidazol-2-yl]-2-pyrrolidinone

  • Molecular FormulaC24H25N3O
  • Average mass371.475 Da
  • Monoisotopic mass371.199768 Da
  • ChemSpider ID3940897

More details:

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

1-(4-Butylphenyl)-4-[1-(2-propin-1-yl)-1H-benzimidazol-2-yl]-2-pyrrolidinon [German] [ACD/IUPAC Name]
1-(4-Butylphenyl)-4-[1-(2-propyn-1-yl)-1H-benzimidazol-2-yl]-2-pyrrolidinone [ACD/IUPAC Name]
1-(4-Butylphényl)-4-[1-(2-propyn-1-yl)-1H-benzimidazol-2-yl]-2-pyrrolidinone [French] [ACD/IUPAC Name]
2-Pyrrolidinone, 1-(4-butylphenyl)-4-[1-(2-propyn-1-yl)-1H-benzimidazol-2-yl]- [ACD/Index Name]
1-(4-butylphenyl)-4-(1-(prop-2-yn-1-yl)-1H-benzo[d]imidazol-2-yl)pyrrolidin-2-one
1-(4-Butyl-phenyl)-4-(1-prop-2-ynyl-1H-benzoimidazol-2-yl)-pyrrolidin-2-one
1-(4-butylphenyl)-4-(1-prop-2-ynylbenzimidazol-2-yl)pyrrolidin-2-one
1-(4-butylphenyl)-4-[1-(prop-2-yn-1-yl)-1H-1,3-benzodiazol-2-yl]pyrrolidin-2-one
1-(4-butylphenyl)-4-[1-(prop-2-yn-1-yl)-1H-benzimidazol-2-yl]pyrrolidin-2-one
862828-05-5 [RN]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 636.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 94.0±3.0 kJ/mol
    Flash Point: 338.4±31.5 °C
    Index of Refraction: 1.618
    Molar Refractivity: 114.4±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.44
    ACD/LogD (pH 5.5): 4.88
    ACD/BCF (pH 5.5): 2934.13
    ACD/KOC (pH 5.5): 10281.55
    ACD/LogD (pH 7.4): 4.92
    ACD/BCF (pH 7.4): 3218.20
    ACD/KOC (pH 7.4): 11276.94
    Polar Surface Area: 38 Å2
    Polarizability: 45.4±0.5 10-24cm3
    Surface Tension: 43.9±7.0 dyne/cm
    Molar Volume: 326.5±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) =  4.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  585.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.75E-013  (Modified Grain method)
    Subcooled liquid VP: 1.73E-010 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):  0.2666
       log Kow used: 4.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.095453 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.89E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.054E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.96  (KowWin est)
  Log Kaw used:  -9.699  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.659
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9986
   Biowin2 (Non-Linear Model)     :   0.9684
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4727  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6492  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0780
   Biowin6 (MITI Non-Linear Model):   0.0117
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2577
 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):  2.31E-008 Pa (1.73E-010 mm Hg)
  Log Koa (Koawin est  ): 14.659
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  130 
       Octanol/air (Koa) model:  112 
   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 = 121.8699 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.053 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   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    :  1.715E+005
      Log Koc:  5.234 

 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 = 3.119 (BCF = 1315)
       log Kow used: 4.96 (estimated)

 Volatilization from Water:
    Henry LC:  4.89E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.308E+008  hours   (9.615E+006 days)
    Half-Life from Model Lake : 2.517E+009  hours   (1.049E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              76.39  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    75.73  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       0.0503          2.11         1000       
   Water     11              900          1000       
   Soil      65.9            1.8e+003     1000       
   Sediment  23.1            8.1e+003     0          
     Persistence Time: 1.55e+003 hr

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