ChemSpider 2D Image | N-(4-Chlorophenyl)-2-[(4E)-4-(2-isopropoxy-3-methoxybenzylidene)-2,5-dioxo-1-imidazolidinyl]acetamide | C22H22ClN3O5

N-(4-Chlorophenyl)-2-[(4E)-4-(2-isopropoxy-3-methoxybenzylidene)-2,5-dioxo-1-imidazolidinyl]acetamide

  • Molecular FormulaC22H22ClN3O5
  • Average mass443.880 Da
  • Monoisotopic mass443.124786 Da
  • ChemSpider ID4749789

  • Double-bond stereo - Double-bond stereo

More details:

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

1-Imidazolidineacetamide, N-(4-chlorophenyl)-4-[[3-methoxy-2-(1-methylethoxy)phenyl]methylene]-2,5-dioxo-, (4E)- [ACD/Index Name]
N-(4-Chlorophenyl)-2-[(4E)-4-(2-isopropoxy-3-methoxybenzylidene)-2,5-dioxo-1-imidazolidinyl]acetamide [ACD/IUPAC Name]
N-(4-Chlorophényl)-2-[(4E)-4-(2-isopropoxy-3-méthoxybenzylidène)-2,5-dioxo-1-imidazolidinyl]acétamide [French] [ACD/IUPAC Name]
N-(4-Chlorophenyl)-2-[(4E)-4-(2-isopropoxy-3-methoxybenzylidene)-2,5-dioxoimidazolidin-1-yl]acetamide
N-(4-Chlorphenyl)-2-[(4E)-4-(2-isopropoxy-3-methoxybenzyliden)-2,5-dioxo-1-imidazolidinyl]acetamid [German] [ACD/IUPAC Name]
758700-32-2 [RN]
N-(4-chlorophenyl)-2-(4-{[3-methoxy-2-(methylethoxy)phenyl]methylene}-2,5-dioxo(1,3-diazolidinyl))acetamide
N-(4-chlorophenyl)-2-[(4E)-4-[(3-methoxy-2-propan-2-yloxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide
N-(4-Chloro-phenyl)-2-[4-(2-isopropoxy-3-methoxy-benzylidene)-2,5-dioxo-imidazolidin-1-yl]-acetamide
N-(4-chlorophenyl)-2-{(4E)-4-[3-methoxy-2-(propan-2-yloxy)benzylidene]-2,5-dioxoimidazolidin-1-yl}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: 1.635
    Molar Refractivity: 117.7±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.33
    ACD/LogD (pH 5.5): 3.41
    ACD/BCF (pH 5.5): 231.45
    ACD/KOC (pH 5.5): 1713.19
    ACD/LogD (pH 7.4): 3.34
    ACD/BCF (pH 7.4): 196.55
    ACD/KOC (pH 7.4): 1454.89
    Polar Surface Area: 97 Å2
    Polarizability: 46.6±0.5 10-24cm3
    Surface Tension: 57.1±3.0 dyne/cm
    Molar Volume: 328.5±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) =  3.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  703.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  307.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.19E-017  (Modified Grain method)
    Subcooled liquid VP: 1.35E-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):  2.363
       log Kow used: 3.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.035877 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.30E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.272E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.32  (KowWin est)
  Log Kaw used:  -16.275  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.595
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8278
   Biowin2 (Non-Linear Model)     :   0.8674
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8412  (months      )
   Biowin4 (Primary Survey Model) :   3.4016  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0215
   Biowin6 (MITI Non-Linear Model):   0.0033
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8981
 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):  1.8E-011 Pa (1.35E-013 mm Hg)
  Log Koa (Koawin est  ): 19.595
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.67E+005 
       Octanol/air (Koa) model:  9.66E+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 =  57.2325 E-12 cm3/molecule-sec
      Half-Life =     0.187 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.243 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    :  4216
      Log Koc:  3.625 

 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 = 1.859 (BCF = 72.29)
       log Kow used: 3.32 (estimated)

 Volatilization from Water:
    Henry LC:  1.3E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.489E+014  hours   (3.954E+013 days)
    Half-Life from Model Lake : 1.035E+016  hours   (4.313E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               9.54  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.39  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       9.97e-005       3.34         1000       
   Water     9.59            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.525           1.3e+004     0          
     Persistence Time: 2.79e+003 hr

    Click to predict properties on the Chemicalize site


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