ChemSpider 2D Image | 2-[1-Ethyl-5-oxo-3-(3-pyridinylmethyl)-2-thioxo-4-imidazolidinyl]-N-(4-methoxyphenyl)acetamide | C20H22N4O3S

2-[1-Ethyl-5-oxo-3-(3-pyridinylmethyl)-2-thioxo-4-imidazolidinyl]-N-(4-methoxyphenyl)acetamide

  • Molecular FormulaC20H22N4O3S
  • Average mass398.479 Da
  • Monoisotopic mass398.141266 Da
  • ChemSpider ID2210302

More details:






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

2-[1-Ethyl-5-oxo-3-(3-pyridinylmethyl)-2-thioxo-4-imidazolidinyl]-N-(4-methoxyphenyl)acetamid [German] [ACD/IUPAC Name]
2-[1-Ethyl-5-oxo-3-(3-pyridinylmethyl)-2-thioxo-4-imidazolidinyl]-N-(4-methoxyphenyl)acetamide [ACD/IUPAC Name]
2-[1-Éthyl-5-oxo-3-(3-pyridinylméthyl)-2-thioxo-4-imidazolidinyl]-N-(4-méthoxyphényl)acétamide [French] [ACD/IUPAC Name]
4-Imidazolidineacetamide, 1-ethyl-N-(4-methoxyphenyl)-5-oxo-3-(3-pyridinylmethyl)-2-thioxo- [ACD/Index Name]
1008695-15-5 [RN]
2-(1-Ethyl-5-oxo-3-pyridin-3-ylmethyl-2-thioxo-imidazolidin-4-yl)-N-(4-methoxy-phenyl)-acetamide
2-[1-ethyl-5-oxo-3-(3-pyridylmethyl)-2-thioxo(1,3-diazolidin-4-yl)]-N-(4-methoxyphenyl)acetamide
2-[1-ethyl-5-oxo-3-(pyridin-3-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide
2-[1-ethyl-5-oxo-3-(pyridin-3-ylmethyl)-2-thioxoimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide
2-{1-ETHYL-5-OXO-3-[(PYRIDIN-3-YL)METHYL]-2-SULFANYLIDENEIMIDAZOLIDIN-4-YL}-N-(4-METHOXYPHENYL)ACETAMIDE

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

MLS000577048 [DBID]
SMR000198128 [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: 1.658
    Molar Refractivity: 109.4±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 1.12
    ACD/LogD (pH 5.5): 1.27
    ACD/BCF (pH 5.5): 5.33
    ACD/KOC (pH 5.5): 112.37
    ACD/LogD (pH 7.4): 1.31
    ACD/BCF (pH 7.4): 5.84
    ACD/KOC (pH 7.4): 123.04
    Polar Surface Area: 107 Å2
    Polarizability: 43.4±0.5 10-24cm3
    Surface Tension: 70.0±5.0 dyne/cm
    Molar Volume: 296.9±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) =  1.77
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  651.23  (Adapted Stein & Brown method)
        Melting Pt (deg C):  283.24  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  4.6E-015  (Modified Grain method)
        Subcooled liquid VP: 3.32E-012 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):  1930
           log Kow used: 1.77 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  23.126 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   5.25E-017  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.250E-018 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.77  (KowWin est)
      Log Kaw used:  -14.668  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  16.438
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.1656
       Biowin2 (Non-Linear Model)     :   0.9976
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.8837  (months      )
       Biowin4 (Primary Survey Model) :   3.9475  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.1904
       Biowin6 (MITI Non-Linear Model):   0.0208
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.8870
     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):  4.43E-010 Pa (3.32E-012 mm Hg)
      Log Koa (Koawin est  ): 16.438
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  6.78E+003 
           Octanol/air (Koa) model:  6.73E+003 
       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 = 143.1876 E-12 cm3/molecule-sec
          Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.896 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    :  2001
          Log Koc:  3.301 
    
     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 = 0.661 (BCF = 4.586)
           log Kow used: 1.77 (estimated)
    
     Volatilization from Water:
        Henry LC:  5.25E-017 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.226E+013  hours   (9.276E+011 days)
        Half-Life from Model Lake : 2.429E+014  hours   (1.012E+013 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.08  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.99  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       0.000231        1.79         1000       
       Water     28.4            1.44e+003    1000       
       Soil      71.5            2.88e+003    1000       
       Sediment  0.0885          1.3e+004     0          
         Persistence Time: 1.68e+003 hr
    
    
    
    
                        

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