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Search term: ULDMWIDHZODFLE (Found by InChIKey (skeleton match))
ChemSpider 2D Image | 2-[2-(1-Acetyl-2-pyrrolidinyl)-1H-benzimidazol-1-yl]-N-butyl-N-methylacetamide | C20H28N4O2

2-[2-(1-Acetyl-2-pyrrolidinyl)-1H-benzimidazol-1-yl]-N-butyl-N-methylacetamide

  • Molecular FormulaC20H28N4O2
  • Average mass356.462 Da
  • Monoisotopic mass356.221222 Da
  • ChemSpider ID21279022

More details:

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

1H-Benzimidazole-1-acetamide, 2-(1-acetyl-2-pyrrolidinyl)-N-butyl-N-methyl- [ACD/Index Name]
2-[2-(1-Acetyl-2-pyrrolidinyl)-1H-benzimidazol-1-yl]-N-butyl-N-methylacetamid [German] [ACD/IUPAC Name]
2-[2-(1-Acetyl-2-pyrrolidinyl)-1H-benzimidazol-1-yl]-N-butyl-N-methylacetamide [ACD/IUPAC Name]
2-[2-(1-Acétyl-2-pyrrolidinyl)-1H-benzimidazol-1-yl]-N-butyl-N-méthylacétamide [French] [ACD/IUPAC Name]
2-[2-(1-acetylpyrrolidin-2-yl)-1H-benzimidazol-1-yl]-N-butyl-N-methylacetamide
2-[2-(1-acetylpyrrolidin-2-yl)benzimidazol-1-yl]-N-butyl-N-methylacetamide
2-[2-(1-acetylpyrrolidin-2-yl)benzimidazolyl]-N-butyl-N-methylacetamide
2-[2-(1-Acetyl-pyrrolidin-2-yl)-benzoimidazol-1-yl]-N-butyl-N-methyl-acetamide
943102-98-5 [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: 588.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.8±3.0 kJ/mol
    Flash Point: 309.5±28.7 °C
    Index of Refraction: 1.609
    Molar Refractivity: 103.1±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.45
    ACD/LogD (pH 5.5): 2.14
    ACD/BCF (pH 5.5): 24.65
    ACD/KOC (pH 5.5): 337.08
    ACD/LogD (pH 7.4): 2.18
    ACD/BCF (pH 7.4): 26.74
    ACD/KOC (pH 7.4): 365.67
    Polar Surface Area: 58 Å2
    Polarizability: 40.9±0.5 10-24cm3
    Surface Tension: 45.3±7.0 dyne/cm
    Molar Volume: 298.0±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) =  2.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  559.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.86E-012  (Modified Grain method)
    Subcooled liquid VP: 8.25E-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):  35.18
       log Kow used: 2.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  502.81 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.33E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.146E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.58  (KowWin est)
  Log Kaw used:  -12.265  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.845
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1066
   Biowin2 (Non-Linear Model)     :   0.9944
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6013  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0134  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1861
   Biowin6 (MITI Non-Linear Model):   0.0593
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4608
 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):  1.1E-007 Pa (8.25E-010 mm Hg)
  Log Koa (Koawin est  ): 14.845
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  27.3 
       Octanol/air (Koa) model:  172 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 135.2928 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.949 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.579E+004
      Log Koc:  4.198 

 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 = 1.290 (BCF = 19.48)
       log Kow used: 2.58 (estimated)

 Volatilization from Water:
    Henry LC:  1.33E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.311E+010  hours   (3.463E+009 days)
    Half-Life from Model Lake : 9.067E+011  hours   (3.778E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               3.34  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.24  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       0.000187        1.9          1000       
   Water     15.3            900          1000       
   Soil      84.5            1.8e+003     1000       
   Sediment  0.146           8.1e+003     0          
     Persistence Time: 1.67e+003 hr

    Click to predict properties on the Chemicalize site


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