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Search term: MF = 'C_{18}H_{27}N_{3}'
ChemSpider 2D Image | 1-Isobutyl-2-[1-(1-piperidinyl)ethyl]-1H-benzimidazole | C18H27N3

1-Isobutyl-2-[1-(1-piperidinyl)ethyl]-1H-benzimidazole

  • Molecular FormulaC18H27N3
  • Average mass285.427 Da
  • Monoisotopic mass285.220490 Da
  • ChemSpider ID12243641

More details:

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

1H-Benzimidazole, 1-(2-methylpropyl)-2-[1-(1-piperidinyl)ethyl]- [ACD/Index Name]
1-Isobutyl-2-[1-(1-piperidinyl)ethyl]-1H-benzimidazol [German] [ACD/IUPAC Name]
1-Isobutyl-2-[1-(1-piperidinyl)ethyl]-1H-benzimidazole [ACD/IUPAC Name]
1-Isobutyl-2-[1-(1-pipéridinyl)éthyl]-1H-benzimidazole [French] [ACD/IUPAC Name]
1-Isobutyl-2-[1-(piperidin-1-yl)ethyl]-1H-benzimidazole
1-(2-methylpropyl)-2-(1-piperidin-1-ylethyl)benzimidazole
1-(2-methylpropyl)-2-(piperidylethyl)benzimidazole
1-isobutyl-2-(1-piperidin-1-ylethyl)-1H-benzimidazole
881432-11-7 [RN]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 418.6±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.2±3.0 kJ/mol
    Flash Point: 207.0±24.0 °C
    Index of Refraction: 1.593
    Molar Refractivity: 88.3±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.99
    ACD/LogD (pH 5.5): 2.43
    ACD/BCF (pH 5.5): 13.56
    ACD/KOC (pH 5.5): 60.30
    ACD/LogD (pH 7.4): 4.07
    ACD/BCF (pH 7.4): 593.02
    ACD/KOC (pH 7.4): 2637.92
    Polar Surface Area: 21 Å2
    Polarizability: 35.0±0.5 10-24cm3
    Surface Tension: 38.8±7.0 dyne/cm
    Molar Volume: 260.5±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) =  4.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  429.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.58E-008  (Modified Grain method)
    Subcooled liquid VP: 1.53E-006 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):  28.86
       log Kow used: 4.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  35.211 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 :   1.37E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.262E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.36  (KowWin est)
  Log Kaw used:  -6.252  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.612
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4064
   Biowin2 (Non-Linear Model)     :   0.0367
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3136  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1479  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1001
   Biowin6 (MITI Non-Linear Model):   0.0142
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5660
 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):  0.000204 Pa (1.53E-006 mm Hg)
  Log Koa (Koawin est  ): 10.612
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0147 
       Octanol/air (Koa) model:  0.01 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.347 
       Mackay model           :  0.541 
       Octanol/air (Koa) model:  0.446 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 199.0948 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.645 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.444 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.904E+004
      Log Koc:  4.691 

 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 = 2.655 (BCF = 452.1)
       log Kow used: 4.36 (estimated)

 Volatilization from Water:
    Henry LC:  1.37E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  7.22E+004  hours   (3008 days)
    Half-Life from Model Lake : 7.878E+005  hours   (3.283E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              48.51  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    48.05  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       0.0386          1.29         1000       
   Water     14.4            900          1000       
   Soil      77.7            1.8e+003     1000       
   Sediment  7.85            8.1e+003     0          
     Persistence Time: 1.29e+003 hr

    Click to predict properties on the Chemicalize site


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