ChemSpider 2D Image | 2-[1-(1-Azepanyl)ethyl]-1-(2-methyl-2-propen-1-yl)-1H-benzimidazole | C19H27N3

2-[1-(1-Azepanyl)ethyl]-1-(2-methyl-2-propen-1-yl)-1H-benzimidazole

  • Molecular FormulaC19H27N3
  • Average mass297.438 Da
  • Monoisotopic mass297.220490 Da
  • ChemSpider ID20312829

More details:

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

1H-Benzimidazole, 2-[1-(hexahydro-1H-azepin-1-yl)ethyl]-1-(2-methyl-2-propen-1-yl)- [ACD/Index Name]
2-[1-(1-Azepanyl)ethyl]-1-(2-methyl-2-propen-1-yl)-1H-benzimidazol [German] [ACD/IUPAC Name]
2-[1-(1-Azepanyl)ethyl]-1-(2-methyl-2-propen-1-yl)-1H-benzimidazole [ACD/IUPAC Name]
2-[1-(1-Azépanyl)éthyl]-1-(2-méthyl-2-propén-1-yl)-1H-benzimidazole [French] [ACD/IUPAC Name]
1021280-95-4 [RN]
2-(1-Azepan-1-yl-ethyl)-1-(2-methyl-allyl)-1H-benzoimidazole
2-[1-(azepan-1-yl)ethyl]-1-(2-methylprop-2-en-1-yl)-1H-benzimidazole
2-[1-(azepan-1-yl)ethyl]-1-(2-methylprop-2-enyl)benzimidazole

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 436.2±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 69.3±3.0 kJ/mol
    Flash Point: 217.6±26.8 °C
    Index of Refraction: 1.586
    Molar Refractivity: 92.9±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.57
    ACD/LogD (pH 5.5): 1.68
    ACD/BCF (pH 5.5): 2.93
    ACD/KOC (pH 5.5): 15.31
    ACD/LogD (pH 7.4): 3.40
    ACD/BCF (pH 7.4): 153.77
    ACD/KOC (pH 7.4): 804.97
    Polar Surface Area: 21 Å2
    Polarizability: 36.8±0.5 10-24cm3
    Surface Tension: 38.5±7.0 dyne/cm
    Molar Volume: 276.6±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) =  4.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  445.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.82E-008  (Modified Grain method)
    Subcooled liquid VP: 6.31E-007 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):  9.484
       log Kow used: 4.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.38 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.60E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.511E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.84  (KowWin est)
  Log Kaw used:  -6.184  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.024
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4007
   Biowin2 (Non-Linear Model)     :   0.0311
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2871  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1306  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0535
   Biowin6 (MITI Non-Linear Model):   0.0146
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5877
 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):  8.41E-005 Pa (6.31E-007 mm Hg)
  Log Koa (Koawin est  ): 11.024
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0357 
       Octanol/air (Koa) model:  0.0259 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.563 
       Mackay model           :  0.74 
       Octanol/air (Koa) model:  0.675 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 249.1083 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.515 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): 0.652 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.045E+004
      Log Koc:  4.956 

 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 = 3.028 (BCF = 1067)
       log Kow used: 4.84 (estimated)

 Volatilization from Water:
    Henry LC:  1.6E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.311E+004  hours   (2630 days)
    Half-Life from Model Lake : 6.886E+005  hours   (2.869E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              72.00  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    71.36  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       0.0303          0.986        1000       
   Water     12.5            900          1000       
   Soil      67.4            1.8e+003     1000       
   Sediment  20.1            8.1e+003     0          
     Persistence Time: 1.39e+003 hr

    Click to predict properties on the Chemicalize site


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