ChemSpider 2D Image | N-[(1-Pentyl-1H-benzimidazol-2-yl)methyl]propanamide | C16H23N3O

N-[(1-Pentyl-1H-benzimidazol-2-yl)methyl]propanamide

  • Molecular FormulaC16H23N3O
  • Average mass273.373 Da
  • Monoisotopic mass273.184113 Da
  • ChemSpider ID3147452

More details:

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

N-[(1-Pentyl-1H-benzimidazol-2-yl)methyl]propanamid [German] [ACD/IUPAC Name]
N-[(1-Pentyl-1H-benzimidazol-2-yl)methyl]propanamide [ACD/IUPAC Name]
N-[(1-Pentyl-1H-benzimidazol-2-yl)méthyl]propanamide [French] [ACD/IUPAC Name]
Propanamide, N-[(1-pentyl-1H-benzimidazol-2-yl)methyl]- [ACD/Index Name]
850920-77-3 [RN]
N-[(1-pentylbenzimidazol-2-yl)methyl]propanamide

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

MLS000101360 [DBID]
SMR000016057 [DBID]
ZINC02601739 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 499.4±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.8±3.0 kJ/mol
    Flash Point: 255.8±24.0 °C
    Index of Refraction: 1.570
    Molar Refractivity: 81.7±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.52
    ACD/LogD (pH 5.5): 3.41
    ACD/BCF (pH 5.5): 213.14
    ACD/KOC (pH 5.5): 1479.55
    ACD/LogD (pH 7.4): 3.54
    ACD/BCF (pH 7.4): 289.45
    ACD/KOC (pH 7.4): 2009.23
    Polar Surface Area: 47 Å2
    Polarizability: 32.4±0.5 10-24cm3
    Surface Tension: 40.2±7.0 dyne/cm
    Molar Volume: 248.9±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) =  3.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  494.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.98E-010  (Modified Grain method)
    Subcooled liquid VP: 3.69E-008 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):  28.97
       log Kow used: 3.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  63.693 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.19E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.942E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.26  (KowWin est)
  Log Kaw used:  -9.313  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.573
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9360
   Biowin2 (Non-Linear Model)     :   0.9750
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8392  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9278  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2505
   Biowin6 (MITI Non-Linear Model):   0.1258
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4678
 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):  4.92E-006 Pa (3.69E-008 mm Hg)
  Log Koa (Koawin est  ): 12.573
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.61 
       Octanol/air (Koa) model:  0.918 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.957 
       Mackay model           :  0.98 
       Octanol/air (Koa) model:  0.987 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 105.3059 E-12 cm3/molecule-sec
      Half-Life =     0.102 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.219 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.968 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8152
      Log Koc:  3.911 

 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 = 1.807 (BCF = 64.14)
       log Kow used: 3.26 (estimated)

 Volatilization from Water:
    Henry LC:  1.19E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.135E+007  hours   (3.39E+006 days)
    Half-Life from Model Lake : 8.874E+008  hours   (3.698E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               8.62  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.47  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       0.0069          2.44         1000       
   Water     16.7            360          1000       
   Soil      82.9            720          1000       
   Sediment  0.458           3.24e+003    0          
     Persistence Time: 765 hr

    Click to predict properties on the Chemicalize site


    Advertisement