ChemSpider 2D Image | 2-[(4Z)-4-(5-Chloro-2-ethoxybenzylidene)-2,5-dioxo-1-imidazolidinyl]-N-(2-fluorophenyl)acetamide | C20H17ClFN3O4

2-[(4Z)-4-(5-Chloro-2-ethoxybenzylidene)-2,5-dioxo-1-imidazolidinyl]-N-(2-fluorophenyl)acetamide

  • Molecular FormulaC20H17ClFN3O4
  • Average mass417.818 Da
  • Monoisotopic mass417.089172 Da
  • ChemSpider ID12984682

  • Double-bond stereo - Double-bond stereo

More details:

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

1-Imidazolidineacetamide, 4-[(5-chloro-2-ethoxyphenyl)methylene]-N-(2-fluorophenyl)-2,5-dioxo-, (4Z)- [ACD/Index Name]
2-[(4Z)-4-(5-Chlor-2-ethoxybenzyliden)-2,5-dioxo-1-imidazolidinyl]-N-(2-fluorphenyl)acetamid [German] [ACD/IUPAC Name]
2-[(4Z)-4-(5-Chloro-2-ethoxybenzylidene)-2,5-dioxo-1-imidazolidinyl]-N-(2-fluorophenyl)acetamide [ACD/IUPAC Name]
2-[(4Z)-4-(5-Chloro-2-éthoxybenzylidène)-2,5-dioxo-1-imidazolidinyl]-N-(2-fluorophényl)acétamide [French] [ACD/IUPAC Name]
2-[(4Z)-4-(5-chloro-2-ethoxybenzylidene)-2,5-dioxoimidazolidin-1-yl]-N-(2-fluorophenyl)acetamide
2-[4-(5-Chloro-2-ethoxy-benzylidene)-2,5-dioxo-imidazolidin-1-yl]-N-(2-fluoro-phenyl)-acetamide

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: 1.650
Molar Refractivity: 106.4±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.65
ACD/LogD (pH 5.5): 3.37
ACD/BCF (pH 5.5): 213.54
ACD/KOC (pH 5.5): 1616.99
ACD/LogD (pH 7.4): 3.28
ACD/BCF (pH 7.4): 175.15
ACD/KOC (pH 7.4): 1326.25
Polar Surface Area: 88 Å2
Polarizability: 42.2±0.5 10-24cm3
Surface Tension: 60.5±3.0 dyne/cm
Molar Volume: 291.8±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) =  2.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  672.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  293.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.39E-016  (Modified Grain method)
    Subcooled liquid VP: 9.03E-013 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):  6.781
       log Kow used: 2.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.12808 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.93E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.613E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.98  (KowWin est)
  Log Kaw used:  -15.103  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.083
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1017
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5500  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3756  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0225
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7252
 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):  1.2E-010 Pa (9.03E-013 mm Hg)
  Log Koa (Koawin est  ): 18.083
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.49E+004 
       Octanol/air (Koa) model:  2.97E+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 =  39.3883 E-12 cm3/molecule-sec
      Half-Life =     0.272 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.259 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   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    :  6205
      Log Koc:  3.793 

 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 = 1.594 (BCF = 39.24)
       log Kow used: 2.98 (estimated)

 Volatilization from Water:
    Henry LC:  1.93E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.201E+013  hours   (2.584E+012 days)
    Half-Life from Model Lake : 6.765E+014  hours   (2.819E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               5.52  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.40  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       8.72e-005       4.35         1000       
   Water     6.98            4.32e+003    1000       
   Soil      92.8            8.64e+003    1000       
   Sediment  0.187           3.89e+004    0          
     Persistence Time: 6.42e+003 hr

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