ChemSpider 2D Image | N-[2-(1-Pentyl-1H-benzimidazol-2-yl)ethyl]-2-phenylacetamide | C22H27N3O

N-[2-(1-Pentyl-1H-benzimidazol-2-yl)ethyl]-2-phenylacetamide

  • Molecular FormulaC22H27N3O
  • Average mass349.469 Da
  • Monoisotopic mass349.215424 Da
  • ChemSpider ID2245579

More details:

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

Benzeneacetamide, N-[2-(1-pentyl-1H-benzimidazol-2-yl)ethyl]- [ACD/Index Name]
N-[2-(1-Pentyl-1H-benzimidazol-2-yl)ethyl]-2-phenylacetamid [German] [ACD/IUPAC Name]
N-[2-(1-Pentyl-1H-benzimidazol-2-yl)ethyl]-2-phenylacetamide [ACD/IUPAC Name]
N-[2-(1-Pentyl-1H-benzimidazol-2-yl)éthyl]-2-phénylacétamide [French] [ACD/IUPAC Name]
N-[2-(1-Pentyl-1H-benzoimidazol-2-yl)-ethyl]-2-phenyl-acetamide
N-[2-(1-pentylbenzimidazol-2-yl)ethyl]-2-phenylacetamide

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

ZINC02721456 [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: 597.5±43.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.0±3.0 kJ/mol
Flash Point: 315.2±28.2 °C
Index of Refraction: 1.589
Molar Refractivity: 107.0±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.74
ACD/LogD (pH 5.5): 4.67
ACD/BCF (pH 5.5): 1689.96
ACD/KOC (pH 5.5): 5587.67
ACD/LogD (pH 7.4): 5.03
ACD/BCF (pH 7.4): 3887.01
ACD/KOC (pH 7.4): 12851.93
Polar Surface Area: 47 Å2
Polarizability: 42.4±0.5 10-24cm3
Surface Tension: 42.5±7.0 dyne/cm
Molar Volume: 317.7±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) =  4.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  579.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.36E-013  (Modified Grain method)
    Subcooled liquid VP: 2.58E-010 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):  0.3599
       log Kow used: 4.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.29904 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.58E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.196E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.96  (KowWin est)
  Log Kaw used:  -10.407  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.367
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1372
   Biowin2 (Non-Linear Model)     :   0.9961
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5433  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6859  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0091
   Biowin6 (MITI Non-Linear Model):   0.0246
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8834
 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):  3.44E-008 Pa (2.58E-010 mm Hg)
  Log Koa (Koawin est  ): 15.367
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  87.2 
       Octanol/air (Koa) model:  571 
   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 = 111.6501 E-12 cm3/molecule-sec
      Half-Life =     0.096 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.150 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    :  3.279E+005
      Log Koc:  5.516 

 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 = 3.122 (BCF = 1325)
       log Kow used: 4.96 (estimated)

 Volatilization from Water:
    Henry LC:  9.58E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.143E+009  hours   (4.76E+007 days)
    Half-Life from Model Lake : 1.246E+010  hours   (5.193E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              76.39  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    75.73  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       0.0226          2.3          1000       
   Water     9.43            900          1000       
   Soil      70.8            1.8e+003     1000       
   Sediment  19.8            8.1e+003     0          
     Persistence Time: 1.88e+003 hr

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