ChemSpider 2D Image | N-[1-Methyl-2-(1-piperidinylmethyl)-1H-benzimidazol-5-yl]butanamide | C18H26N4O

N-[1-Methyl-2-(1-piperidinylmethyl)-1H-benzimidazol-5-yl]butanamide

  • Molecular FormulaC18H26N4O
  • Average mass314.425 Da
  • Monoisotopic mass314.210663 Da
  • ChemSpider ID580679

More details:

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

Butanamide, N-[1-methyl-2-(1-piperidinylmethyl)-1H-benzimidazol-5-yl]- [ACD/Index Name]
N-[1-Methyl-2-(1-piperidinylmethyl)-1H-benzimidazol-5-yl]butanamid [German] [ACD/IUPAC Name]
N-[1-Methyl-2-(1-piperidinylmethyl)-1H-benzimidazol-5-yl]butanamide [ACD/IUPAC Name]
N-[1-Méthyl-2-(1-pipéridinylméthyl)-1H-benzimidazol-5-yl]butanamide [French] [ACD/IUPAC Name]
704878-16-0 [RN]
N-(1-Methyl-2-piperidin-1-ylmethyl-1H-benzoimidazol-5-yl)-butyramide
N-[1-methyl-2-(piperidin-1-ylmethyl)-1H-benzimidazol-5-yl]butanamide
N-[1-methyl-2-(piperidin-1-ylmethyl)benzimidazol-5-yl]butanamide
N-[1-methyl-2-(piperidylmethyl)benzimidazol-5-yl]butanamide

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

A3691/0156641 [DBID]
BAS 10209759 [DBID]
MLS000084079 [DBID]
SMR000048570 [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: 548.8±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.9±3.0 kJ/mol
    Flash Point: 285.7±24.6 °C
    Index of Refraction: 1.619
    Molar Refractivity: 92.4±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.16
    ACD/LogD (pH 5.5): 0.89
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 6.92
    ACD/LogD (pH 7.4): 2.60
    ACD/BCF (pH 7.4): 40.96
    ACD/KOC (pH 7.4): 347.95
    Polar Surface Area: 50 Å2
    Polarizability: 36.6±0.5 10-24cm3
    Surface Tension: 45.3±7.0 dyne/cm
    Molar Volume: 263.4±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) =  2.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  540.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.56E-011  (Modified Grain method)
    Subcooled liquid VP: 2.6E-009 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):  57.45
       log Kow used: 2.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  526.2 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 :   8.91E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.123E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.63  (KowWin est)
  Log Kaw used:  -12.439  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.069
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6027
   Biowin2 (Non-Linear Model)     :   0.2713
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1953  (months      )
   Biowin4 (Primary Survey Model) :   3.3115  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0143
   Biowin6 (MITI Non-Linear Model):   0.0149
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8075
 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):  3.47E-007 Pa (2.6E-009 mm Hg)
  Log Koa (Koawin est  ): 15.069
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.65 
       Octanol/air (Koa) model:  288 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 219.4236 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.585 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.59E+004
      Log Koc:  4.413 

 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 = 1.324 (BCF = 21.1)
       log Kow used: 2.63 (estimated)

 Volatilization from Water:
    Henry LC:  8.91E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.165E+011  hours   (4.855E+009 days)
    Half-Life from Model Lake : 1.271E+012  hours   (5.296E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               3.52  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.42  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       2.59e-005       1.17         1000       
   Water     13.3            1.44e+003    1000       
   Soil      86.6            2.88e+003    1000       
   Sediment  0.147           1.3e+004     0          
     Persistence Time: 2.47e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement