ChemSpider 2D Image | N-[4-(6-Methyl-1H-benzimidazol-2-yl)phenyl]-2-(phenylsulfanyl)acetamide | C22H19N3OS

N-[4-(6-Methyl-1H-benzimidazol-2-yl)phenyl]-2-(phenylsulfanyl)acetamide

  • Molecular FormulaC22H19N3OS
  • Average mass373.471 Da
  • Monoisotopic mass373.124878 Da
  • ChemSpider ID1671158

More details:

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

Acetamide, N-[4-(6-methyl-1H-benzimidazol-2-yl)phenyl]-2-(phenylthio)- [ACD/Index Name]
N-[4-(6-Methyl-1H-benzimidazol-2-yl)phenyl]-2-(phenylsulfanyl)acetamid [German] [ACD/IUPAC Name]
N-[4-(6-Methyl-1H-benzimidazol-2-yl)phenyl]-2-(phenylsulfanyl)acetamide [ACD/IUPAC Name]
N-[4-(6-Méthyl-1H-benzimidazol-2-yl)phényl]-2-(phénylsulfanyl)acétamide [French] [ACD/IUPAC Name]
832682-51-6 [RN]
N-[4-(5-methyl-1H-benzimidazol-2-yl)phenyl]-2-(phenylthio)acetamide
N-[4-(5-Methyl-1H-benzoimidazol-2-yl)-phenyl]-2-phenylsulfanyl-acetamide
N-[4-(6-methyl-1H-benzimidazol-2-yl)phenyl]-2-phenylsulfanylacetamide

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

MLS000582705 [DBID]
SMR000201407 [DBID]
ZINC02881680 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.716
    Molar Refractivity: 111.1±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.19
    ACD/LogD (pH 5.5): 4.89
    ACD/BCF (pH 5.5): 2537.09
    ACD/KOC (pH 5.5): 7682.94
    ACD/LogD (pH 7.4): 5.21
    ACD/BCF (pH 7.4): 5309.50
    ACD/KOC (pH 7.4): 16078.44
    Polar Surface Area: 83 Å2
    Polarizability: 44.0±0.5 10-24cm3
    Surface Tension: 69.5±5.0 dyne/cm
    Molar Volume: 282.5±5.0 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) =  4.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  680.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  296.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.23E-016  (Modified Grain method)
    Subcooled liquid VP: 5.6E-013 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):  0.7584
       log Kow used: 4.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.065235 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.59E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.389E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.41  (KowWin est)
  Log Kaw used:  -14.508  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.918
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9627
   Biowin2 (Non-Linear Model)     :   0.9412
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2668  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4507  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0828
   Biowin6 (MITI Non-Linear Model):   0.0055
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0046
 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):  7.47E-011 Pa (5.6E-013 mm Hg)
  Log Koa (Koawin est  ): 18.918
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.02E+004 
       Octanol/air (Koa) model:  2.03E+006 
   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 =  98.7861 E-12 cm3/molecule-sec
      Half-Life =     0.108 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.299 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    :  1.183E+005
      Log Koc:  5.073 

 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 = 2.699 (BCF = 499.7)
       log Kow used: 4.41 (estimated)

 Volatilization from Water:
    Henry LC:  7.59E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.491E+013  hours   (6.211E+011 days)
    Half-Life from Model Lake : 1.626E+014  hours   (6.776E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              51.22  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    50.73  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       0.00182         2.6          1000       
   Water     10.3            900          1000       
   Soil      83.4            1.8e+003     1000       
   Sediment  6.3             8.1e+003     0          
     Persistence Time: 1.94e+003 hr

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