ChemSpider 2D Image | 2-[(5-Methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(3-methylphenyl)acetamide | C17H17N3O2S

2-[(5-Methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(3-methylphenyl)acetamide

  • Molecular FormulaC17H17N3O2S
  • Average mass327.401 Da
  • Monoisotopic mass327.104156 Da
  • ChemSpider ID662489

More details:






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

2-[(5-Methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(3-methylphenyl)acetamid [German] [ACD/IUPAC Name]
2-[(5-Methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(3-methylphenyl)acetamide [ACD/IUPAC Name]
2-[(5-Méthoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(3-méthylphényl)acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[(5-methoxy-1H-benzimidazol-2-yl)thio]-N-(3-methylphenyl)- [ACD/Index Name]
2-(5-Methoxy-1H-benzoimidazol-2-ylsulfanyl)-N-m-tolyl-acetamide
2-(6-Methoxy-1H-benzoimidazol-2-ylsulfanyl)-N-m-tolyl-acetamide
2-[(5-methoxy-1H-benzimidazol-2-yl)thio]-N-(3-methylphenyl)acetamide
2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(3-methylphenyl)acetamide
2-[(6-methoxy-1H-benzimidazol-2-yl)thio]-N-(3-methylphenyl)acetamide
356587-78-5 [RN]
More...

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

AJ-292/13489004 [DBID]
BAS 01307343 [DBID]
ZINC00215908 [DBID]
ZINC04019539 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.679
    Molar Refractivity: 92.8±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.86
    ACD/LogD (pH 5.5): 3.25
    ACD/BCF (pH 5.5): 169.06
    ACD/KOC (pH 5.5): 1333.22
    ACD/LogD (pH 7.4): 3.28
    ACD/BCF (pH 7.4): 184.07
    ACD/KOC (pH 7.4): 1451.61
    Polar Surface Area: 92 Å2
    Polarizability: 36.8±0.5 10-24cm3
    Surface Tension: 66.6±5.0 dyne/cm
    Molar Volume: 245.8±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) =  3.27
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  605.76  (Adapted Stein & Brown method)
        Melting Pt (deg C):  262.00  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.33E-013  (Modified Grain method)
        Subcooled liquid VP: 5.22E-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):  13.58
           log Kow used: 3.27 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  7.133 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Imidazoles
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   5.85E-017  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  4.219E-015 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.27  (KowWin est)
      Log Kaw used:  -14.621  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  17.891
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.9884
       Biowin2 (Non-Linear Model)     :   0.9797
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.2885  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.5894  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2088
       Biowin6 (MITI Non-Linear Model):   0.0423
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.6471
     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):  6.96E-009 Pa (5.22E-011 mm Hg)
      Log Koa (Koawin est  ): 17.891
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  431 
           Octanol/air (Koa) model:  1.91E+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 = 238.8441 E-12 cm3/molecule-sec
          Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.537 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    :  2228
          Log Koc:  3.348 
    
     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 = 1.820 (BCF = 66.02)
           log Kow used: 3.27 (estimated)
    
     Volatilization from Water:
        Henry LC:  5.85E-017 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.811E+013  hours   (7.545E+011 days)
        Half-Life from Model Lake : 1.976E+014  hours   (8.231E+012 days)
    
     Removal In Wastewater Treatment:
        Total removal:               8.76  percent
        Total biodegradation:        0.15  percent
        Total sludge adsorption:     8.62  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       1.35e-005       1.07         1000       
       Water     12              900          1000       
       Soil      87.5            1.8e+003     1000       
       Sediment  0.508           8.1e+003     0          
         Persistence Time: 1.82e+003 hr
    
    
    
    
                        

    Click to predict properties on the Chemicalize site






    Advertisement