ChemSpider 2D Image | 2-[3-Cyclopropyl-1-(3-fluorophenyl)-2,5-dioxo-4-imidazolidinyl]-N-(4-ethylphenyl)acetamide | C22H22FN3O3

2-[3-Cyclopropyl-1-(3-fluorophenyl)-2,5-dioxo-4-imidazolidinyl]-N-(4-ethylphenyl)acetamide

  • Molecular FormulaC22H22FN3O3
  • Average mass395.427 Da
  • Monoisotopic mass395.164520 Da
  • ChemSpider ID3211262

More details:

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

2-[3-Cyclopropyl-1-(3-fluorophenyl)-2,5-dioxo-4-imidazolidinyl]-N-(4-ethylphenyl)acetamide [ACD/IUPAC Name]
2-[3-Cyclopropyl-1-(3-fluorophényl)-2,5-dioxo-4-imidazolidinyl]-N-(4-éthylphényl)acétamide [French] [ACD/IUPAC Name]
2-[3-Cyclopropyl-1-(3-fluorphenyl)-2,5-dioxo-4-imidazolidinyl]-N-(4-ethylphenyl)acetamid [German] [ACD/IUPAC Name]
4-Imidazolidineacetamide, 3-cyclopropyl-N-(4-ethylphenyl)-1-(3-fluorophenyl)-2,5-dioxo- [ACD/Index Name]
1008658-27-2 [RN]
2-[3-cyclopropyl-1-(3-fluorophenyl)-2,5-dioxoimidazolidin-4-yl]-N-(4-ethylphenyl)acetamide
2-[3-Cyclopropyl-1-(3-fluoro-phenyl)-2,5-dioxo-imidazolidin-4-yl]-N-(4-ethyl-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: 1.648
    Molar Refractivity: 105.6±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.70
    ACD/LogD (pH 5.5): 3.22
    ACD/BCF (pH 5.5): 166.30
    ACD/KOC (pH 5.5): 1353.07
    ACD/LogD (pH 7.4): 3.22
    ACD/BCF (pH 7.4): 166.31
    ACD/KOC (pH 7.4): 1353.12
    Polar Surface Area: 70 Å2
    Polarizability: 41.9±0.5 10-24cm3
    Surface Tension: 62.6±3.0 dyne/cm
    Molar Volume: 290.5±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) =  2.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  629.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  273.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.32E-014  (Modified Grain method)
    Subcooled liquid VP: 1.25E-011 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):  13.35
       log Kow used: 2.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00085366 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.62E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.042E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.80  (KowWin est)
  Log Kaw used:  -12.970  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.770
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0141
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7893  (months      )
   Biowin4 (Primary Survey Model) :   3.4276  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1961
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8317
 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):  1.67E-009 Pa (1.25E-011 mm Hg)
  Log Koa (Koawin est  ): 15.770
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.8E+003 
       Octanol/air (Koa) model:  1.45E+003 
   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 =  50.7008 E-12 cm3/molecule-sec
      Half-Life =     0.211 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.532 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    :  6103
      Log Koc:  3.786 

 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 = 1.454 (BCF = 28.44)
       log Kow used: 2.80 (estimated)

 Volatilization from Water:
    Henry LC:  2.62E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.444E+011  hours   (1.852E+010 days)
    Half-Life from Model Lake : 4.848E+012  hours   (2.02E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               4.31  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.20  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       0.00186         5.06         1000       
   Water     11.9            1.44e+003    1000       
   Soil      87.9            2.88e+003    1000       
   Sediment  0.189           1.3e+004     0          
     Persistence Time: 2.56e+003 hr

    Click to predict properties on the Chemicalize site


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