ChemSpider 2D Image | 2-(5,6-Dimethyl-1H-benzimidazol-1-yl)-N-(2-ethyl-6-methylphenyl)-N-(1-methoxy-2-propanyl)acetamide | C24H31N3O2

2-(5,6-Dimethyl-1H-benzimidazol-1-yl)-N-(2-ethyl-6-methylphenyl)-N-(1-methoxy-2-propanyl)acetamide

  • Molecular FormulaC24H31N3O2
  • Average mass393.522 Da
  • Monoisotopic mass393.241638 Da
  • ChemSpider ID3672705

More details:

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

1H-Benzimidazole-1-acetamide, N-(2-ethyl-6-methylphenyl)-N-(2-methoxy-1-methylethyl)-5,6-dimethyl- [ACD/Index Name]
2-(5,6-Dimethyl-1H-benzimidazol-1-yl)-N-(2-ethyl-6-methylphenyl)-N-(1-methoxy-2-propanyl)acetamid [German] [ACD/IUPAC Name]
2-(5,6-Dimethyl-1H-benzimidazol-1-yl)-N-(2-ethyl-6-methylphenyl)-N-(1-methoxy-2-propanyl)acetamide [ACD/IUPAC Name]
2-(5,6-Diméthyl-1H-benzimidazol-1-yl)-N-(2-éthyl-6-méthylphényl)-N-(1-méthoxy-2-propanyl)acétamide [French] [ACD/IUPAC Name]
2-(5,6-dimethyl-1H-benzimidazol-1-yl)-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide
2-(5,6-dimethyl-1H-benzimidazol-1-yl)-N-(2-ethyl-6-methylphenyl)-N-(2-methoxy-1-methylethyl)acetamide
2-(5,6-dimethylbenzimidazol-1-yl)-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide
2-(5,6-dimethylbenzimidazolyl)-N-(2-ethyl-6-methylphenyl)-N-(2-methoxy-isopropyl)acetamide
2-(5,6-Dimethyl-benzoimidazol-1-yl)-N-(2-ethyl-6-methyl-phenyl)-N-(2-methoxy-1-methyl-ethyl)-acetamide

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

Density: 1.1±0.1 g/cm3
Boiling Point: 575.6±60.0 °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: 301.9±32.9 °C
Index of Refraction: 1.571
Molar Refractivity: 117.6±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.96
ACD/LogD (pH 5.5): 4.70
ACD/BCF (pH 5.5): 2127.72
ACD/KOC (pH 5.5): 8057.43
ACD/LogD (pH 7.4): 4.76
ACD/BCF (pH 7.4): 2447.54
ACD/KOC (pH 7.4): 9268.55
Polar Surface Area: 47 Å2
Polarizability: 46.6±0.5 10-24cm3
Surface Tension: 37.2±7.0 dyne/cm
Molar Volume: 358.0±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) =  5.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  566.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.29E-012  (Modified Grain method)
    Subcooled liquid VP: 5.37E-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):  0.09619
       log Kow used: 5.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0701 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.45E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.233E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.32  (KowWin est)
  Log Kaw used:  -10.652  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.972
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6417
   Biowin2 (Non-Linear Model)     :   0.2671
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9672  (months      )
   Biowin4 (Primary Survey Model) :   3.2015  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1631
   Biowin6 (MITI Non-Linear Model):   0.0033
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1513
 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):  7.16E-008 Pa (5.37E-010 mm Hg)
  Log Koa (Koawin est  ): 15.972
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  41.9 
       Octanol/air (Koa) model:  2.3E+003 
   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 = 171.8053 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    :  1.134E+004
      Log Koc:  4.055 

 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 = 3.396 (BCF = 2489)
       log Kow used: 5.32 (estimated)

 Volatilization from Water:
    Henry LC:  5.45E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.131E+009  hours   (8.88E+007 days)
    Half-Life from Model Lake : 2.325E+010  hours   (9.687E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              85.54  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.82  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       0.00419         1.49         1000       
   Water     5.1             1.44e+003    1000       
   Soil      64.3            2.88e+003    1000       
   Sediment  30.6            1.3e+004     0          
     Persistence Time: 3.67e+003 hr

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