ChemSpider 2D Image | N-(2,6-Diethyl-phenyl)-2-(2-ethyl-benzoimidazol-1-yl)-N-methoxymethyl-acetamide | C23H29N3O2

N-(2,6-Diethyl-phenyl)-2-(2-ethyl-benzoimidazol-1-yl)-N-methoxymethyl-acetamide

  • Molecular FormulaC23H29N3O2
  • Average mass379.495 Da
  • Monoisotopic mass379.225983 Da
  • ChemSpider ID959112

More details:






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

1H-Benzimidazole-1-acetamide, N-(2,6-diethylphenyl)-2-ethyl-N-(methoxymethyl)- [ACD/Index Name]
N-(2,6-Diethylphenyl)-2-(2-ethyl-1H-benzimidazol-1-yl)-N-(methoxymethyl)acetamid [German] [ACD/IUPAC Name]
N-(2,6-Diethylphenyl)-2-(2-ethyl-1H-benzimidazol-1-yl)-N-(methoxymethyl)acetamide [ACD/IUPAC Name]
N-(2,6-Diéthylphényl)-2-(2-éthyl-1H-benzimidazol-1-yl)-N-(méthoxyméthyl)acétamide [French] [ACD/IUPAC Name]
N-(2,6-Diethyl-phenyl)-2-(2-ethyl-benzoimidazol-1-yl)-N-methoxymethyl-acetamide
312585-85-6 [RN]
MFCD01946966
N-(2,6-diethylphenyl)-2-(2-ethyl-1H-benzo[d]imidazol-1-yl)-N-(methoxymethyl)acetamide
N-(2,6-diethylphenyl)-2-(2-ethylbenzimidazol-1-yl)-N-(methoxymethyl)acetamide
N-(2,6-diethylphenyl)-2-(2-ethylbenzimidazolyl)-N-(methoxymethyl)acetamide

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

BAS 01850975 [DBID]
EU-0045773 [DBID]
NCGC00099823-01 [DBID]
ZINC00867428 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 575.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.2±3.0 kJ/mol
Flash Point: 301.8±30.1 °C
Index of Refraction: 1.574
Molar Refractivity: 113.4±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.20
ACD/LogD (pH 5.5): 4.66
ACD/BCF (pH 5.5): 2008.22
ACD/KOC (pH 5.5): 7838.92
ACD/LogD (pH 7.4): 4.70
ACD/BCF (pH 7.4): 2201.47
ACD/KOC (pH 7.4): 8593.28
Polar Surface Area: 47 Å2
Polarizability: 44.9±0.5 10-24cm3
Surface Tension: 39.3±7.0 dyne/cm
Molar Volume: 343.7±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) =  5.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  562.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.19E-012  (Modified Grain method)
    Subcooled liquid VP: 7.06E-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):  0.1011
       log Kow used: 5.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0644 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.86E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.576E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.40  (KowWin est)
  Log Kaw used:  -9.395  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.795
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5937
   Biowin2 (Non-Linear Model)     :   0.1999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0731  (months      )
   Biowin4 (Primary Survey Model) :   3.2903  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2979
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2887
 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):  9.41E-008 Pa (7.06E-010 mm Hg)
  Log Koa (Koawin est  ): 14.795
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  31.9 
       Octanol/air (Koa) model:  153 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 136.0776 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.943 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    :  8576
      Log Koc:  3.933 

 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 = 3.454 (BCF = 2846)
       log Kow used: 5.40 (estimated)

 Volatilization from Water:
    Henry LC:  9.86E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.157E+008  hours   (4.82E+006 days)
    Half-Life from Model Lake : 1.262E+009  hours   (5.258E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              86.88  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.15  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       0.0202          1.89         1000       
   Water     5.49            1.44e+003    1000       
   Soil      55.7            2.88e+003    1000       
   Sediment  38.7            1.3e+004     0          
     Persistence Time: 3.12e+003 hr




                    

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