ChemSpider 2D Image | 2-(4-Acetamido-2-fluorophenyl)-2-oxoethyl 4-(2,5-dioxo-1-imidazolidinyl)butanoate | C17H18FN3O6

2-(4-Acetamido-2-fluorophenyl)-2-oxoethyl 4-(2,5-dioxo-1-imidazolidinyl)butanoate

  • Molecular FormulaC17H18FN3O6
  • Average mass379.340 Da
  • Monoisotopic mass379.117950 Da
  • ChemSpider ID6624755

More details:

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

1-Imidazolidinebutanoic acid, 2,5-dioxo-, 2-[4-(acetylamino)-2-fluorophenyl]-2-oxoethyl ester [ACD/Index Name]
2-(4-Acetamido-2-fluorophenyl)-2-oxoethyl 4-(2,5-dioxo-1-imidazolidinyl)butanoate [ACD/IUPAC Name]
2-(4-Acetamido-2-fluorphenyl)-2-oxoethyl-4-(2,5-dioxo-1-imidazolidinyl)butanoat [German] [ACD/IUPAC Name]
4-(2,5-Dioxo-1-imidazolidinyl)butanoate de 2-(4-acétamido-2-fluorophényl)-2-oxoéthyle [French] [ACD/IUPAC Name]

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

ZINC07219539 [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: 1.573
Molar Refractivity: 89.9±0.3 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 0.19
ACD/LogD (pH 5.5): 0.48
ACD/BCF (pH 5.5): 1.37
ACD/KOC (pH 5.5): 43.54
ACD/LogD (pH 7.4): 0.46
ACD/BCF (pH 7.4): 1.29
ACD/KOC (pH 7.4): 41.01
Polar Surface Area: 122 Å2
Polarizability: 35.6±0.5 10-24cm3
Surface Tension: 57.1±3.0 dyne/cm
Molar Volume: 272.6±3.0 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) =  -0.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  639.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  277.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.08E-014  (Modified Grain method)
    Subcooled liquid VP: 6.69E-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):  336
       log Kow used: -0.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  477.71 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.82E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.604E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.26  (KowWin est)
  Log Kaw used:  -18.128  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.868
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1481
   Biowin2 (Non-Linear Model)     :   0.0014
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0174  (months      )
   Biowin4 (Primary Survey Model) :   3.7261  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4315
   Biowin6 (MITI Non-Linear Model):   0.0027
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3337
 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):  8.92E-010 Pa (6.69E-012 mm Hg)
  Log Koa (Koawin est  ): 17.868
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.36E+003 
       Octanol/air (Koa) model:  1.81E+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 =  25.7184 E-12 cm3/molecule-sec
      Half-Life =     0.416 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.991 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    :  19.45
      Log Koc:  1.289 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.036E+000  L/mol-sec
  Kb Half-Life at pH 8:       7.744  days   
  Kb Half-Life at pH 7:      77.443  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.26 (estimated)

 Volatilization from Water:
    Henry LC:  1.82E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.266E+016  hours   (2.611E+015 days)
    Half-Life from Model Lake : 6.835E+017  hours   (2.848E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       5.55e-008       9.98         1000       
   Water     49.1            1.44e+003    1000       
   Soil      50.8            2.88e+003    1000       
   Sediment  0.0959          1.3e+004     0          
     Persistence Time: 1.18e+003 hr

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