ChemSpider 2D Image | 2-{4-[(6-Ethoxy-1,3-benzodioxol-5-yl)methylene]-2,5-dioxo-1-imidazolidinyl}-N-(4-fluorophenyl)acetamide | C21H18FN3O6

2-{4-[(6-Ethoxy-1,3-benzodioxol-5-yl)methylene]-2,5-dioxo-1-imidazolidinyl}-N-(4-fluorophenyl)acetamide

  • Molecular FormulaC21H18FN3O6
  • Average mass427.383 Da
  • Monoisotopic mass427.117950 Da
  • ChemSpider ID3770768

More details:

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

1-Imidazolidineacetamide, 4-[(6-ethoxy-1,3-benzodioxol-5-yl)methylene]-N-(4-fluorophenyl)-2,5-dioxo- [ACD/Index Name]
2-{4-[(6-Ethoxy-1,3-benzodioxol-5-yl)methylen]-2,5-dioxo-1-imidazolidinyl}-N-(4-fluorphenyl)acetamid [German] [ACD/IUPAC Name]
2-{4-[(6-Ethoxy-1,3-benzodioxol-5-yl)methylene]-2,5-dioxo-1-imidazolidinyl}-N-(4-fluorophenyl)acetamide [ACD/IUPAC Name]
2-{4-[(6-Éthoxy-1,3-benzodioxol-5-yl)méthylène]-2,5-dioxo-1-imidazolidinyl}-N-(4-fluorophényl)acétamide [French] [ACD/IUPAC Name]
ZINC03858330

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.662
Molar Refractivity: 107.7±0.3 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.64
ACD/LogD (pH 5.5): 2.55
ACD/BCF (pH 5.5): 50.89
ACD/KOC (pH 5.5): 579.58
ACD/LogD (pH 7.4): 2.52
ACD/BCF (pH 7.4): 48.10
ACD/KOC (pH 7.4): 547.77
Polar Surface Area: 106 Å2
Polarizability: 42.7±0.5 10-24cm3
Surface Tension: 64.4±3.0 dyne/cm
Molar Volume: 291.0±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) =  1.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  685.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  299.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.55E-016  (Modified Grain method)
    Subcooled liquid VP: 4.08E-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):  99.92
       log Kow used: 1.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.1785 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.38E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.003E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.53  (KowWin est)
  Log Kaw used:  -18.012  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.542
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1398
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6664  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.5931  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1481
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4267
 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):  5.44E-011 Pa (4.08E-013 mm Hg)
  Log Koa (Koawin est  ): 19.542
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.51E+004 
       Octanol/air (Koa) model:  8.55E+006 
   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 =  35.6733 E-12 cm3/molecule-sec
      Half-Life =     0.300 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.598 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    :  231.6
      Log Koc:  2.365 

 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 = 0.481 (BCF = 3.024)
       log Kow used: 1.53 (estimated)

 Volatilization from Water:
    Henry LC:  2.38E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.092E+016  hours   (2.122E+015 days)
    Half-Life from Model Lake : 5.555E+017  hours   (2.314E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  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       7.58e-007       4.64         1000       
   Water     36.6            4.32e+003    1000       
   Soil      63.3            8.64e+003    1000       
   Sediment  0.0973          3.89e+004    0          
     Persistence Time: 2.11e+003 hr

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