ChemSpider 2D Image | N-[2-(1-Hexadecyl-1H-benzimidazol-2-yl)ethyl]-2-methylpropanamide | C29H49N3O

N-[2-(1-Hexadecyl-1H-benzimidazol-2-yl)ethyl]-2-methylpropanamide

  • Molecular FormulaC29H49N3O
  • Average mass455.719 Da
  • Monoisotopic mass455.387573 Da
  • ChemSpider ID11902327

More details:

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

N-[2-(1-Hexadecyl-1H-benzimidazol-2-yl)ethyl]-2-methylpropanamid [German] [ACD/IUPAC Name]
N-[2-(1-Hexadecyl-1H-benzimidazol-2-yl)ethyl]-2-methylpropanamide [ACD/IUPAC Name]
N-[2-(1-Hexadécyl-1H-benzimidazol-2-yl)éthyl]-2-méthylpropanamide [French] [ACD/IUPAC Name]
Propanamide, N-[2-(1-hexadecyl-1H-benzimidazol-2-yl)ethyl]-2-methyl- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 626.7±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.8±3.0 kJ/mol
Flash Point: 332.8±26.8 °C
Index of Refraction: 1.532
Molar Refractivity: 141.5±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 19
#Rule of 5 Violations: 1
ACD/LogP: 9.88
ACD/LogD (pH 5.5): 9.27
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1793958.13
ACD/LogD (pH 7.4): 9.62
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 4037911.75
Polar Surface Area: 47 Å2
Polarizability: 56.1±0.5 10-24cm3
Surface Tension: 36.3±7.0 dyne/cm
Molar Volume: 456.9±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) =  9.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  638.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  277.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.16E-014  (Modified Grain method)
    Subcooled liquid VP: 7.08E-012 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):  9.267e-006
       log Kow used: 9.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8579e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.72E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.506E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.57  (KowWin est)
  Log Kaw used:  -7.715  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.285
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9038
   Biowin2 (Non-Linear Model)     :   0.8388
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3613  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5962  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2014
   Biowin6 (MITI Non-Linear Model):   0.0719
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5418
 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):  9.44E-010 Pa (7.08E-012 mm Hg)
  Log Koa (Koawin est  ): 17.285
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.18E+003 
       Octanol/air (Koa) model:  4.73E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 124.1639 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.034 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.994E+007
      Log Koc:  7.300 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 9.57 (estimated)

 Volatilization from Water:
    Henry LC:  4.72E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.648E+006  hours   (1.103E+005 days)
    Half-Life from Model Lake : 2.889E+007  hours   (1.204E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.028           2.07         1000       
   Water     1.87            900          1000       
   Soil      29.2            1.8e+003     1000       
   Sediment  68.9            8.1e+003     0          
     Persistence Time: 3.18e+003 hr

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