ChemSpider 2D Image | 2-[(5-Ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-phenylacetamide | C17H17N3O2S

2-[(5-Ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-phenylacetamide

  • Molecular FormulaC17H17N3O2S
  • Average mass327.401 Da
  • Monoisotopic mass327.104156 Da
  • ChemSpider ID657613

More details:






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

2-[(5-Ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-phenylacetamid [German] [ACD/IUPAC Name]
2-[(5-Ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-phenylacetamide [ACD/IUPAC Name]
2-[(5-Éthoxy-1H-benzimidazol-2-yl)sulfanyl]-N-phénylacétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[(5-ethoxy-1H-benzimidazol-2-yl)thio]-N-phenyl- [ACD/Index Name]
2-(5-Ethoxy-1H-benzoimidazol-2-ylsulfanyl)-N-phenyl-acetamide
2-(5-ethoxybenzimidazol-2-ylthio)-N-phenylacetamide
2-[(5-ethoxy-1H-benzimidazol-2-yl)thio]-N-phenylacetamide
2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-phenylacetamide
2-[(6-ethoxy-1H-benzimidazol-2-yl)thio]-N-phenylacetamide
4813-91-6 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AF-399/15335506 [DBID]
BAS 02937208 [DBID]
ChemDiv3_005057 [DBID]
ZINC00202629 [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: 1.677
    Molar Refractivity: 92.8±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.93
    ACD/LogD (pH 5.5): 2.87
    ACD/BCF (pH 5.5): 85.42
    ACD/KOC (pH 5.5): 804.03
    ACD/LogD (pH 7.4): 2.93
    ACD/BCF (pH 7.4): 98.81
    ACD/KOC (pH 7.4): 930.16
    Polar Surface Area: 92 Å2
    Polarizability: 36.8±0.5 10-24cm3
    Surface Tension: 66.8±5.0 dyne/cm
    Molar Volume: 246.2±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) =  3.22
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  605.77  (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: 5.21E-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):  15.17
           log Kow used: 3.22 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  6.9441 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Imidazoles
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   7.03E-017  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  3.777E-015 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.22  (KowWin est)
      Log Kaw used:  -14.542  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  17.762
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.0618
       Biowin2 (Non-Linear Model)     :   0.9939
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.3853  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.6628  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2250
       Biowin6 (MITI Non-Linear Model):   0.0533
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.1266
     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):  6.95E-009 Pa (5.21E-011 mm Hg)
      Log Koa (Koawin est  ): 17.762
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  432 
           Octanol/air (Koa) model:  1.42E+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 = 224.0538 E-12 cm3/molecule-sec
          Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.573 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    :  2538
          Log Koc:  3.404 
    
     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 = 1.776 (BCF = 59.76)
           log Kow used: 3.22 (estimated)
    
     Volatilization from Water:
        Henry LC:  7.03E-017 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.507E+013  hours   (6.279E+011 days)
        Half-Life from Model Lake : 1.644E+014  hours   (6.85E+012 days)
    
     Removal In Wastewater Treatment:
        Total removal:               8.06  percent
        Total biodegradation:        0.14  percent
        Total sludge adsorption:     7.92  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       1.62e-005       1.15         1000       
       Water     12.2            900          1000       
       Soil      87.4            1.8e+003     1000       
       Sediment  0.457           8.1e+003     0          
         Persistence Time: 1.81e+003 hr
    
    
    
    
                        

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