ChemSpider 2D Image | Methyl [5-(2-anilino-2-oxoethyl)-3-(4-fluorophenyl)-4-oxo-2-thioxo-1-imidazolidinyl]acetate | C20H18FN3O4S

Methyl [5-(2-anilino-2-oxoethyl)-3-(4-fluorophenyl)-4-oxo-2-thioxo-1-imidazolidinyl]acetate

  • Molecular FormulaC20H18FN3O4S
  • Average mass415.438 Da
  • Monoisotopic mass415.100189 Da
  • ChemSpider ID2209940

More details:

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

[5-(2-Anilino-2-oxoéthyl)-3-(4-fluorophényl)-4-oxo-2-thioxo-1-imidazolidinyl]acétate de méthyle [French] [ACD/IUPAC Name]
1-Imidazolidineacetic acid, 3-(4-fluorophenyl)-4-oxo-5-[2-oxo-2-(phenylamino)ethyl]-2-thioxo-, methyl ester [ACD/Index Name]
Methyl [5-(2-anilino-2-oxoethyl)-3-(4-fluorophenyl)-4-oxo-2-thioxo-1-imidazolidinyl]acetate [ACD/IUPAC Name]
Methyl [5-(2-anilino-2-oxoethyl)-3-(4-fluorophenyl)-4-oxo-2-thioxoimidazolidin-1-yl]acetate
Methyl-[5-(2-anilino-2-oxoethyl)-3-(4-fluorphenyl)-4-oxo-2-thioxo-1-imidazolidinyl]acetat [German] [ACD/IUPAC Name]
[3-(4-Fluoro-phenyl)-4-oxo-5-phenylcarbamoylmethyl-2-thioxo-imidazolidin-1-yl]-acetic acid methyl ester
1009547-13-0 [RN]
methyl {3-(4-fluorophenyl)-4-oxo-5-[2-oxo-2-(phenylamino)ethyl]-2-thioxoimidazolidin-1-yl}acetate
METHYL 2-[3-(4-FLUOROPHENYL)-4-OXO-5-[(PHENYLCARBAMOYL)METHYL]-2-SULFANYLIDENEIMIDAZOLIDIN-1-YL]ACETATE
methyl 2-[5-(2-anilino-2-oxoethyl)-3-(4-fluorophenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate

    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: 1.662
    Molar Refractivity: 107.2±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.52
    ACD/LogD (pH 5.5): 1.77
    ACD/BCF (pH 5.5): 13.01
    ACD/KOC (pH 5.5): 218.42
    ACD/LogD (pH 7.4): 1.77
    ACD/BCF (pH 7.4): 13.01
    ACD/KOC (pH 7.4): 218.43
    Polar Surface Area: 111 Å2
    Polarizability: 42.5±0.5 10-24cm3
    Surface Tension: 69.9±5.0 dyne/cm
    Molar Volume: 289.6±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) =  1.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  645.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  280.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.97E-015  (Modified Grain method)
    Subcooled liquid VP: 4.67E-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):  67.25
       log Kow used: 1.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.50336 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.23E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.665E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.83  (KowWin est)
  Log Kaw used:  -10.473  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.303
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6725
   Biowin2 (Non-Linear Model)     :   0.6295
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8737  (months      )
   Biowin4 (Primary Survey Model) :   4.1120  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4028
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3245
 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):  6.23E-010 Pa (4.67E-012 mm Hg)
  Log Koa (Koawin est  ): 12.303
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.82E+003 
       Octanol/air (Koa) model:  0.493 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.975 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 122.0244 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.052 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    :  907.6
      Log Koc:  2.958 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.079E-001  L/mol-sec
  Kb Half-Life at pH 8:      13.197  days   
  Kb Half-Life at pH 7:     131.972  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.709 (BCF = 5.113)
       log Kow used: 1.83 (estimated)

 Volatilization from Water:
    Henry LC:  8.23E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.45E+009  hours   (6.042E+007 days)
    Half-Life from Model Lake : 1.582E+010  hours   (6.591E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.12  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.02  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       0.0816          2.1          1000       
   Water     32.7            1.44e+003    1000       
   Soil      67.1            2.88e+003    1000       
   Sediment  0.108           1.3e+004     0          
     Persistence Time: 1.08e+003 hr

    Click to predict properties on the Chemicalize site


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