ChemSpider 2D Image | 2-[(1H-Benzimidazol-2-ylmethyl)sulfanyl]-N-(2-ethyl-6-methylphenyl)-N-(1-methoxy-2-propanyl)acetamide | C23H29N3O2S

2-[(1H-Benzimidazol-2-ylmethyl)sulfanyl]-N-(2-ethyl-6-methylphenyl)-N-(1-methoxy-2-propanyl)acetamide

  • Molecular FormulaC23H29N3O2S
  • Average mass411.560 Da
  • Monoisotopic mass411.198059 Da
  • ChemSpider ID2203897

More details:

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

2-[(1H-Benzimidazol-2-ylmethyl)sulfanyl]-N-(2-ethyl-6-methylphenyl)-N-(1-methoxy-2-propanyl)acetamid [German] [ACD/IUPAC Name]
2-[(1H-Benzimidazol-2-ylmethyl)sulfanyl]-N-(2-ethyl-6-methylphenyl)-N-(1-methoxy-2-propanyl)acetamide [ACD/IUPAC Name]
2-[(1H-Benzimidazol-2-ylméthyl)sulfanyl]-N-(2-éthyl-6-méthylphényl)-N-(1-méthoxy-2-propanyl)acétamide [French] [ACD/IUPAC Name]
2-[(1H-Benzimidazol-2-ylmethyl)sulfanyl]-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide
Acetamide, 2-[(1H-benzimidazol-2-ylmethyl)thio]-N-(2-ethyl-6-methylphenyl)-N-(2-methoxy-1-methylethyl)- [ACD/Index Name]
2-(((1H-benzo[d]imidazol-2-yl)methyl)thio)-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide
2-(1H-benzimidazol-2-ylmethylsulfanyl)-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide
2-(1H-Benzoimidazol-2-ylmethylsulfanyl)-N-(2-ethyl-6-methyl-phenyl)-N-(2-methoxy-1-methyl-ethyl)-acetamide
2-(benzimidazol-2-ylmethylthio)-N-(6-ethyl-2-methylphenyl)-N-(2-methoxy-isopropyl)acetamide
2-[(1H-benzimidazol-2-ylmethyl)sulfanyl]-N-(2-ethyl-6-methylphenyl)-N-(2-methoxy-1-methylethyl)acetamide
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 628.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 93.0±3.0 kJ/mol
    Flash Point: 334.0±31.5 °C
    Index of Refraction: 1.634
    Molar Refractivity: 122.7±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 5.04
    ACD/LogD (pH 5.5): 4.47
    ACD/BCF (pH 5.5): 1309.41
    ACD/KOC (pH 5.5): 5150.93
    ACD/LogD (pH 7.4): 4.68
    ACD/BCF (pH 7.4): 2127.62
    ACD/KOC (pH 7.4): 8369.57
    Polar Surface Area: 84 Å2
    Polarizability: 48.6±0.5 10-24cm3
    Surface Tension: 52.7±3.0 dyne/cm
    Molar Volume: 343.2±3.0 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) =  4.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  627.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  272.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.6E-014  (Modified Grain method)
    Subcooled liquid VP: 1.37E-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):  0.5088
       log Kow used: 4.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8166 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.47E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.767E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.34  (KowWin est)
  Log Kaw used:  -13.996  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.336
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5237
   Biowin2 (Non-Linear Model)     :   0.0817
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0771  (months      )
   Biowin4 (Primary Survey Model) :   3.3126  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3472
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5105
 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):  1.83E-009 Pa (1.37E-011 mm Hg)
  Log Koa (Koawin est  ): 18.336
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.64E+003 
       Octanol/air (Koa) model:  5.32E+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 = 159.5285 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.805 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.412E+004
      Log Koc:  4.150 

 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 = 2.643 (BCF = 439.6)
       log Kow used: 4.34 (estimated)

 Volatilization from Water:
    Henry LC:  2.47E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.809E+012  hours   (2.004E+011 days)
    Half-Life from Model Lake : 5.246E+013  hours   (2.186E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              47.43  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    46.97  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       0.000138        1.61         1000       
   Water     8               1.44e+003    1000       
   Soil      86.6            2.88e+003    1000       
   Sediment  5.43            1.3e+004     0          
     Persistence Time: 3.02e+003 hr

    Click to predict properties on the Chemicalize site


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