ChemSpider 2D Image | N-(Ethoxymethyl)-N-(2-ethyl-6-methylphenyl)-2-[2-(1-pyrrolidinylmethyl)-1H-benzimidazol-1-yl]acetamide | C26H34N4O2

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

  • Molecular FormulaC26H34N4O2
  • Average mass434.574 Da
  • Monoisotopic mass434.268188 Da
  • ChemSpider ID21279746

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-(1-pyrrolidinylmethyl)- [ACD/Index Name]
N-(Ethoxymethyl)-N-(2-ethyl-6-methylphenyl)-2-[2-(1-pyrrolidinylmethyl)-1H-benzimidazol-1-yl]acetamid [German] [ACD/IUPAC Name]
N-(Ethoxymethyl)-N-(2-ethyl-6-methylphenyl)-2-[2-(1-pyrrolidinylmethyl)-1H-benzimidazol-1-yl]acetamide [ACD/IUPAC Name]
N-(Éthoxyméthyl)-N-(2-éthyl-6-méthylphényl)-2-[2-(1-pyrrolidinylméthyl)-1H-benzimidazol-1-yl]acétamide [French] [ACD/IUPAC Name]
N-(Ethoxymethyl)-N-(2-ethyl-6-methylphenyl)-2-[2-(pyrrolidin-1-ylmethyl)-1H-benzimidazol-1-yl]acetamide
N-(ethoxymethyl)-N-(6-ethyl-2-methylphenyl)-2-[2-(pyrrolidinylmethyl)benzimida zolyl]acetamide
N-(ethoxymethyl)-N-(6-ethyl-2-methylphenyl)-2-[2-(pyrrolidinylmethyl)benzimidazolyl]acetamide

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

Density: 1.2±0.1 g/cm3
Boiling Point: 619.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.8±3.0 kJ/mol
Flash Point: 328.5±31.5 °C
Index of Refraction: 1.603
Molar Refractivity: 128.8±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.52
ACD/LogD (pH 5.5): 1.61
ACD/BCF (pH 5.5): 2.06
ACD/KOC (pH 5.5): 9.19
ACD/LogD (pH 7.4): 3.16
ACD/BCF (pH 7.4): 73.79
ACD/KOC (pH 7.4): 328.38
Polar Surface Area: 51 Å2
Polarizability: 51.1±0.5 10-24cm3
Surface Tension: 43.6±7.0 dyne/cm
Molar Volume: 375.0±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) =  4.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  618.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  267.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.37E-014  (Modified Grain method)
    Subcooled liquid VP: 2.49E-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):  0.2096
       log Kow used: 4.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21.672 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.86E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.465E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.62  (KowWin est)
  Log Kaw used:  -12.932  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.552
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3075
   Biowin2 (Non-Linear Model)     :   0.0069
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7714  (months      )
   Biowin4 (Primary Survey Model) :   2.9914  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3219
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7940
 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):  3.32E-009 Pa (2.49E-011 mm Hg)
  Log Koa (Koawin est  ): 17.552
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  904 
       Octanol/air (Koa) model:  8.75E+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 = 229.6394 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.559 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    :  4.104E+004
      Log Koc:  4.613 

 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 = 2.860 (BCF = 725.1)
       log Kow used: 4.62 (estimated)

 Volatilization from Water:
    Henry LC:  2.86E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.268E+011  hours   (1.778E+010 days)
    Half-Life from Model Lake : 4.656E+012  hours   (1.94E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              62.16  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    61.60  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       0.000797        1.12         1000       
   Water     7.5             1.44e+003    1000       
   Soil      82.7            2.88e+003    1000       
   Sediment  9.77            1.3e+004     0          
     Persistence Time: 3.1e+003 hr

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