ChemSpider 2D Image | 2-Methyl-N-(2-{1-[3-(3-methylphenoxy)propyl]-1H-benzimidazol-2-yl}ethyl)propanamide | C23H29N3O2

2-Methyl-N-(2-{1-[3-(3-methylphenoxy)propyl]-1H-benzimidazol-2-yl}ethyl)propanamide

  • Molecular FormulaC23H29N3O2
  • Average mass379.495 Da
  • Monoisotopic mass379.225983 Da
  • ChemSpider ID2222824

More details:






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

2-Methyl-N-(2-{1-[3-(3-methylphenoxy)propyl]-1H-benzimidazol-2-yl}ethyl)propanamid [German] [ACD/IUPAC Name]
2-Methyl-N-(2-{1-[3-(3-methylphenoxy)propyl]-1H-benzimidazol-2-yl}ethyl)propanamide [ACD/IUPAC Name]
2-Méthyl-N-(2-{1-[3-(3-méthylphénoxy)propyl]-1H-benzimidazol-2-yl}éthyl)propanamide [French] [ACD/IUPAC Name]
Propanamide, 2-methyl-N-[2-[1-[3-(3-methylphenoxy)propyl]-1H-benzimidazol-2-yl]ethyl]- [ACD/Index Name]
2-methyl-N-(2-{1-[3-(3-methylphenoxy)propyl]benzimidazol-2-yl}ethyl)propanamide
2-methyl-N-[2-[1-[3-(3-methylphenoxy)propyl]benzimidazol-2-yl]ethyl]propanamide
C23H29N3O2
N-(2-(1-(3-(m-tolyloxy)propyl)-1H-benzo[d]imidazol-2-yl)ethyl)isobutyramide
N-{2-[1-(3-m-Tolyloxy-propyl)-1H-benzoimidazol-2-yl]-ethyl}-isobutyramide

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

MLS000580452 [DBID]
SMR000199338 [DBID]
ZINC02699510 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 631.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 93.4±3.0 kJ/mol
Flash Point: 335.9±28.7 °C
Index of Refraction: 1.580
Molar Refractivity: 112.7±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.62
ACD/LogD (pH 5.5): 4.29
ACD/BCF (pH 5.5): 928.28
ACD/KOC (pH 5.5): 3905.73
ACD/LogD (pH 7.4): 4.55
ACD/BCF (pH 7.4): 1675.45
ACD/KOC (pH 7.4): 7049.45
Polar Surface Area: 56 Å2
Polarizability: 44.7±0.5 10-24cm3
Surface Tension: 40.5±7.0 dyne/cm
Molar Volume: 338.5±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) =  4.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  595.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.77E-013  (Modified Grain method)
    Subcooled liquid VP: 9.53E-011 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):  0.2328
       log Kow used: 4.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.25608 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.67E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.942E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.97  (KowWin est)
  Log Kaw used:  -11.635  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.605
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0183
   Biowin2 (Non-Linear Model)     :   0.9762
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0985  (months      )
   Biowin4 (Primary Survey Model) :   3.4457  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1043
   Biowin6 (MITI Non-Linear Model):   0.0316
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0318
 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):  1.27E-008 Pa (9.53E-011 mm Hg)
  Log Koa (Koawin est  ): 16.605
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  236 
       Octanol/air (Koa) model:  9.89E+003 
   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 = 171.7812 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.747 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    :  1.906E+005
      Log Koc:  5.280 

 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 = 3.128 (BCF = 1342)
       log Kow used: 4.97 (estimated)

 Volatilization from Water:
    Henry LC:  5.67E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.012E+010  hours   (8.382E+008 days)
    Half-Life from Model Lake : 2.194E+011  hours   (9.144E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              76.73  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    76.06  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       0.00325         1.49         1000       
   Water     6.56            1.44e+003    1000       
   Soil      74.7            2.88e+003    1000       
   Sediment  18.8            1.3e+004     0          
     Persistence Time: 3.27e+003 hr




                    

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