ChemSpider 2D Image | 2-[(4E)-4-(3-Chloro-4-isopropoxy-5-methoxybenzylidene)-2,5-dioxo-1-imidazolidinyl]-N-(3-methylphenyl)acetamide | C23H24ClN3O5

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

  • Molecular FormulaC23H24ClN3O5
  • Average mass457.907 Da
  • Monoisotopic mass457.140442 Da
  • ChemSpider ID12981788

  • Double-bond stereo - Double-bond stereo

More details:

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

1-Imidazolidineacetamide, 4-[[3-chloro-5-methoxy-4-(1-methylethoxy)phenyl]methylene]-N-(3-methylphenyl)-2,5-dioxo-, (4E)- [ACD/Index Name]
2-[(4E)-4-(3-Chlor-4-isopropoxy-5-methoxybenzyliden)-2,5-dioxo-1-imidazolidinyl]-N-(3-methylphenyl)acetamid [German] [ACD/IUPAC Name]
2-[(4E)-4-(3-Chloro-4-isopropoxy-5-methoxybenzylidene)-2,5-dioxo-1-imidazolidinyl]-N-(3-methylphenyl)acetamide [ACD/IUPAC Name]
2-[(4E)-4-(3-Chloro-4-isopropoxy-5-méthoxybenzylidène)-2,5-dioxo-1-imidazolidinyl]-N-(3-méthylphényl)acétamide [French] [ACD/IUPAC Name]
2-[(4E)-4-(3-Chloro-4-isopropoxy-5-methoxybenzylidene)-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide
2-[(4E)-4-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide
2-[4-(3-Chloro-4-isopropoxy-5-methoxy-benzylidene)-2,5-dioxo-imidazolidin-1-yl]-N-m-tolyl-acetamide
2-{(4E)-4-[3-chloro-5-methoxy-4-(propan-2-yloxy)benzylidene]-2,5-dioxoimidazolidin-1-yl}-N-(3-methylphenyl)acetamide
736965-81-4 [RN]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.629
    Molar Refractivity: 122.5±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.55
    ACD/LogD (pH 5.5): 3.68
    ACD/BCF (pH 5.5): 371.33
    ACD/KOC (pH 5.5): 2402.12
    ACD/LogD (pH 7.4): 3.58
    ACD/BCF (pH 7.4): 290.16
    ACD/KOC (pH 7.4): 1877.04
    Polar Surface Area: 97 Å2
    Polarizability: 48.6±0.5 10-24cm3
    Surface Tension: 55.6±3.0 dyne/cm
    Molar Volume: 344.8±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) =  3.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  715.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  313.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.83E-017  (Modified Grain method)
    Subcooled liquid VP: 6.58E-014 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):  0.6569
       log Kow used: 3.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.01104 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.43E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.513E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.87  (KowWin est)
  Log Kaw used:  -16.233  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.103
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8758
   Biowin2 (Non-Linear Model)     :   0.9051
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7353  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3129  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0300
   Biowin6 (MITI Non-Linear Model):   0.0026
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1745
 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):  8.77E-012 Pa (6.58E-014 mm Hg)
  Log Koa (Koawin est  ): 20.103
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.42E+005 
       Octanol/air (Koa) model:  3.11E+007 
   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 =  80.9719 E-12 cm3/molecule-sec
      Half-Life =     0.132 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.585 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    :  6828
      Log Koc:  3.834 

 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 = 2.281 (BCF = 190.8)
       log Kow used: 3.87 (estimated)

 Volatilization from Water:
    Henry LC:  1.43E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.761E+014  hours   (3.651E+013 days)
    Half-Life from Model Lake : 9.558E+015  hours   (3.982E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              24.50  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.23  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       8.08e-005       2.55         1000       
   Water     4.2             4.32e+003    1000       
   Soil      94.5            8.64e+003    1000       
   Sediment  1.27            3.89e+004    0          
     Persistence Time: 7.98e+003 hr

    Click to predict properties on the Chemicalize site


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