ChemSpider 2D Image | N-(4-Ethoxyphenyl)-2-[(5-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide | C18H19N3O3S

N-(4-Ethoxyphenyl)-2-[(5-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide

  • Molecular FormulaC18H19N3O3S
  • Average mass357.427 Da
  • Monoisotopic mass357.114716 Da
  • ChemSpider ID953386

More details:






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

Acetamide, N-(4-ethoxyphenyl)-2-[(5-methoxy-1H-benzimidazol-2-yl)thio]- [ACD/Index Name]
N-(4-Ethoxyphenyl)-2-[(5-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetamid [German] [ACD/IUPAC Name]
N-(4-Ethoxyphenyl)-2-[(5-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide [ACD/IUPAC Name]
N-(4-Éthoxyphényl)-2-[(5-méthoxy-1H-benzimidazol-2-yl)sulfanyl]acétamide [French] [ACD/IUPAC Name]
356587-82-1 [RN]
AC1LM0BU
acetamide, N-(4-ethoxyphenyl)-2-[(6-methoxy-1H-benzimidazol-2-yl)thio]-
AGN-PC-0K0SI4
MFCD02107956
N-(4-Ethoxy-phenyl)-2-(5-methoxy-1H-benzoimidazol-2-ylsulfanyl)-acetamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BIM-0043769.P001 [DBID]
CBMicro_043786 [DBID]
ZINC00856761 [DBID]
ZINC05024412 [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: 1.662
    Molar Refractivity: 99.1±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.94
    ACD/LogD (pH 5.5): 2.91
    ACD/BCF (pH 5.5): 93.28
    ACD/KOC (pH 5.5): 871.10
    ACD/LogD (pH 7.4): 2.94
    ACD/BCF (pH 7.4): 101.55
    ACD/KOC (pH 7.4): 948.29
    Polar Surface Area: 102 Å2
    Polarizability: 39.3±0.5 10-24cm3
    Surface Tension: 65.5±5.0 dyne/cm
    Molar Volume: 268.1±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) =  3.30
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  629.42  (Adapted Stein & Brown method)
        Melting Pt (deg C):  273.05  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.32E-014  (Modified Grain method)
        Subcooled liquid VP: 1.25E-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):  8.54
           log Kow used: 3.30 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  3.5673 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Imidazoles
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   4.16E-018  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.278E-015 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.30  (KowWin est)
      Log Kaw used:  -15.769  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  19.069
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.0514
       Biowin2 (Non-Linear Model)     :   0.9941
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.2388  (months      )
       Biowin4 (Primary Survey Model) :   3.6917  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3231
       Biowin6 (MITI Non-Linear Model):   0.0743
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.1509
     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):  1.67E-009 Pa (1.25E-011 mm Hg)
      Log Koa (Koawin est  ): 19.069
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.8E+003 
           Octanol/air (Koa) model:  2.88E+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 = 223.7161 E-12 cm3/molecule-sec
          Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.574 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    :  1806
          Log Koc:  3.257 
    
     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 = 1.839 (BCF = 68.97)
           log Kow used: 3.30 (estimated)
    
     Volatilization from Water:
        Henry LC:  4.16E-018 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.661E+014  hours   (1.109E+013 days)
        Half-Life from Model Lake : 2.903E+015  hours   (1.209E+014 days)
    
     Removal In Wastewater Treatment:
        Total removal:               9.22  percent
        Total biodegradation:        0.15  percent
        Total sludge adsorption:     9.07  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       2.79e-006       1.15         1000       
       Water     9.64            1.44e+003    1000       
       Soil      89.9            2.88e+003    1000       
       Sediment  0.502           1.3e+004     0          
         Persistence Time: 2.78e+003 hr
    
    
    
    
                        

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