ChemSpider 2D Image | 2-[3-(4-Chlorobenzyl)-1-ethyl-5-oxo-2-thioxo-4-imidazolidinyl]-N-(4-methoxyphenyl)acetamide | C21H22ClN3O3S

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

  • Molecular FormulaC21H22ClN3O3S
  • Average mass431.936 Da
  • Monoisotopic mass431.107025 Da
  • ChemSpider ID2393041

More details:

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

2-[3-(4-Chlorbenzyl)-1-ethyl-5-oxo-2-thioxo-4-imidazolidinyl]-N-(4-methoxyphenyl)acetamid [German] [ACD/IUPAC Name]
2-[3-(4-Chlorobenzyl)-1-ethyl-5-oxo-2-thioxo-4-imidazolidinyl]-N-(4-methoxyphenyl)acetamide [ACD/IUPAC Name]
2-[3-(4-Chlorobenzyl)-1-éthyl-5-oxo-2-thioxo-4-imidazolidinyl]-N-(4-méthoxyphényl)acétamide [French] [ACD/IUPAC Name]
2-[3-(4-chlorobenzyl)-1-ethyl-5-oxo-2-thioxoimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide
4-Imidazolidineacetamide, 3-[(4-chlorophenyl)methyl]-1-ethyl-N-(4-methoxyphenyl)-5-oxo-2-thioxo- [ACD/Index Name]
1008421-28-0 [RN]
2-[3-(4-Chloro-benzyl)-1-ethyl-5-oxo-2-thioxo-imidazolidin-4-yl]-N-(4-methoxy-phenyl)-acetamide
2-[3-[(4-chlorophenyl)methyl]-1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide
2-{3-[(4-CHLOROPHENYL)METHYL]-1-ETHYL-5-OXO-2-SULFANYLIDENEIMIDAZOLIDIN-4-YL}-N-(4-METHOXYPHENYL)ACETAMIDE
2-{3-[(4-chlorophenyl)methyl]-1-ethyl-5-oxo-2-thioxo(1,3-diazolidin-4-yl)}-N-(4-methoxyphenyl)acetamide

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

BAS 02280233 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.661
    Molar Refractivity: 116.4±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.21
    ACD/LogD (pH 5.5): 2.98
    ACD/BCF (pH 5.5): 108.61
    ACD/KOC (pH 5.5): 997.40
    ACD/LogD (pH 7.4): 2.98
    ACD/BCF (pH 7.4): 108.61
    ACD/KOC (pH 7.4): 997.47
    Polar Surface Area: 94 Å2
    Polarizability: 46.1±0.5 10-24cm3
    Surface Tension: 66.9±5.0 dyne/cm
    Molar Volume: 314.8±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) =  3.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  664.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  289.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.71E-015  (Modified Grain method)
    Subcooled liquid VP: 1.48E-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):  1.628
       log Kow used: 3.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.027914 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.97E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.970E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.60  (KowWin est)
  Log Kaw used:  -11.916  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.516
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1219
   Biowin2 (Non-Linear Model)     :   0.9944
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8173  (months      )
   Biowin4 (Primary Survey Model) :   3.7526  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1306
   Biowin6 (MITI Non-Linear Model):   0.0102
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9303
 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):  1.97E-010 Pa (1.48E-012 mm Hg)
  Log Koa (Koawin est  ): 15.516
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.52E+004 
       Octanol/air (Koa) model:  805 
   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 = 143.9393 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.892 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    :  3242
      Log Koc:  3.511 

 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 = 2.073 (BCF = 118.3)
       log Kow used: 3.60 (estimated)

 Volatilization from Water:
    Henry LC:  2.97E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.097E+010  hours   (1.707E+009 days)
    Half-Life from Model Lake : 4.469E+011  hours   (1.862E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              15.51  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.31  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       0.0367          1.78         1000       
   Water     12.7            1.44e+003    1000       
   Soil      85.8            2.88e+003    1000       
   Sediment  1.41            1.3e+004     0          
     Persistence Time: 1.84e+003 hr

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