ChemSpider 2D Image | N-(Ethoxymethyl)-N-(2-ethyl-6-methylphenyl)-2-[2-(2-phenylvinyl)-1H-benzimidazol-1-yl]acetamide | C29H31N3O2

N-(Ethoxymethyl)-N-(2-ethyl-6-methylphenyl)-2-[2-(2-phenylvinyl)-1H-benzimidazol-1-yl]acetamide

  • Molecular FormulaC29H31N3O2
  • Average mass453.575 Da
  • Monoisotopic mass453.241638 Da
  • ChemSpider ID3042017

More details:






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

1H-Benzimidazole-1-acetamide, N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)-2-(2-phenylethenyl)- [ACD/Index Name]
N-(Ethoxymethyl)-N-(2-ethyl-6-methylphenyl)-2-[2-(2-phenylvinyl)-1H-benzimidazol-1-yl]acetamid [German] [ACD/IUPAC Name]
N-(Ethoxymethyl)-N-(2-ethyl-6-methylphenyl)-2-[2-(2-phenylvinyl)-1H-benzimidazol-1-yl]acetamide [ACD/IUPAC Name]
N-(Éthoxyméthyl)-N-(2-éthyl-6-méthylphényl)-2-[2-(2-phénylvinyl)-1H-benzimidazol-1-yl]acétamide [French] [ACD/IUPAC Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 662.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 97.4±3.0 kJ/mol
Flash Point: 354.3±34.3 °C
Index of Refraction: 1.587
Molar Refractivity: 138.7±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 7.11
ACD/LogD (pH 5.5): 5.36
ACD/BCF (pH 5.5): 6865.78
ACD/KOC (pH 5.5): 19192.52
ACD/LogD (pH 7.4): 5.37
ACD/BCF (pH 7.4): 7132.28
ACD/KOC (pH 7.4): 19937.50
Polar Surface Area: 47 Å2
Polarizability: 55.0±0.5 10-24cm3
Surface Tension: 41.3±7.0 dyne/cm
Molar Volume: 412.4±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) =  6.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  649.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  282.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.06E-015  (Modified Grain method)
    Subcooled liquid VP: 3.59E-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):  0.001854
       log Kow used: 6.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.020047 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.55E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.629E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.89  (KowWin est)
  Log Kaw used:  -11.198  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.088
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6318
   Biowin2 (Non-Linear Model)     :   0.2285
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0062  (months      )
   Biowin4 (Primary Survey Model) :   3.2568  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2634
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6378
 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):  4.79E-010 Pa (3.59E-012 mm Hg)
  Log Koa (Koawin est  ): 18.088
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.27E+003 
       Octanol/air (Koa) model:  3.01E+005 
   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 = 142.0932 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 149.6932 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.903 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.857 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    12.599999 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.183 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.091 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   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    :  3.293E+005
      Log Koc:  5.518 

 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 = 4.604 (BCF = 4.016e+004)
       log Kow used: 6.89 (estimated)

 Volatilization from Water:
    Henry LC:  1.55E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.045E+009  hours   (3.352E+008 days)
    Half-Life from Model Lake : 8.776E+010  hours   (3.657E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              93.79  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.01  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       0.00931         0.988        1000       
   Water     1.6             1.44e+003    1000       
   Soil      32              2.88e+003    1000       
   Sediment  66.4            1.3e+004     0          
     Persistence Time: 4.64e+003 hr




                    

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