ChemSpider 2D Image | 2-Methyl-N-{2-[1-(1-phenylethyl)-1H-benzimidazol-2-yl]ethyl}propanamide | C21H25N3O

2-Methyl-N-{2-[1-(1-phenylethyl)-1H-benzimidazol-2-yl]ethyl}propanamide

  • Molecular FormulaC21H25N3O
  • Average mass335.443 Da
  • Monoisotopic mass335.199768 Da
  • ChemSpider ID2223077

More details:

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

2-Methyl-N-{2-[1-(1-phenylethyl)-1H-benzimidazol-2-yl]ethyl}propanamid [German] [ACD/IUPAC Name]
2-Methyl-N-{2-[1-(1-phenylethyl)-1H-benzimidazol-2-yl]ethyl}propanamide [ACD/IUPAC Name]
2-Méthyl-N-{2-[1-(1-phényléthyl)-1H-benzimidazol-2-yl]éthyl}propanamide [French] [ACD/IUPAC Name]
Propanamide, 2-methyl-N-[2-[1-(1-phenylethyl)-1H-benzimidazol-2-yl]ethyl]- [ACD/Index Name]
2-methyl-N-[2-[1-(1-phenylethyl)benzimidazol-2-yl]ethyl]propanamide
2-methyl-N-{2-[1-(1-phenylethyl)-1H-1,3-benzodiazol-2-yl]ethyl}propanamide
2-methyl-N-{2-[1-(phenylethyl)benzimidazol-2-yl]ethyl}propanamide
700849-98-5 [RN]
N-(2-(1-(1-phenylethyl)-1H-benzo[d]imidazol-2-yl)ethyl)isobutyramide

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

Density: 1.1±0.1 g/cm3
Boiling Point: 578.7±43.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.6±3.0 kJ/mol
Flash Point: 303.8±28.2 °C
Index of Refraction: 1.596
Molar Refractivity: 102.0±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.03
ACD/LogD (pH 5.5): 3.61
ACD/BCF (pH 5.5): 292.65
ACD/KOC (pH 5.5): 1784.89
ACD/LogD (pH 7.4): 3.80
ACD/BCF (pH 7.4): 455.19
ACD/KOC (pH 7.4): 2776.26
Polar Surface Area: 47 Å2
Polarizability: 40.5±0.5 10-24cm3
Surface Tension: 40.7±7.0 dyne/cm
Molar Volume: 299.9±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) =  4.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  553.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.01E-012  (Modified Grain method)
    Subcooled liquid VP: 1.19E-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):  1.532
       log Kow used: 4.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.7761 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.22E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.732E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.33  (KowWin est)
  Log Kaw used:  -10.530  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.860
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9808
   Biowin2 (Non-Linear Model)     :   0.9649
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3508  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5056  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1507
   Biowin6 (MITI Non-Linear Model):   0.0093
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8398
 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):  1.59E-007 Pa (1.19E-009 mm Hg)
  Log Koa (Koawin est  ): 14.860
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  18.9 
       Octanol/air (Koa) model:  178 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 110.0626 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.166 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.392E+005
      Log Koc:  5.144 

 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 = 2.631 (BCF = 427.4)
       log Kow used: 4.33 (estimated)

 Volatilization from Water:
    Henry LC:  7.22E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.485E+009  hours   (6.188E+007 days)
    Half-Life from Model Lake :  1.62E+010  hours   (6.751E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              46.89  percent
    Total biodegradation:        0.45  percent
    Total sludge adsorption:    46.44  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       0.00559         2.33         1000       
   Water     10.7            900          1000       
   Soil      83.8            1.8e+003     1000       
   Sediment  5.45            8.1e+003     0          
     Persistence Time: 1.87e+003 hr

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