ChemSpider 2D Image | 2-[(4E)-4-(3-Allyl-4-hydroxy-5-methoxybenzylidene)-2,5-dioxo-1-imidazolidinyl]-N-(3-methylphenyl)acetamide | C23H23N3O5

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

  • Molecular FormulaC23H23N3O5
  • Average mass421.446 Da
  • Monoisotopic mass421.163757 Da
  • ChemSpider ID5589707

  • Double-bond stereo - Double-bond stereo

More details:

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

1-Imidazolidineacetamide, 4-[[4-hydroxy-3-methoxy-5-(2-propen-1-yl)phenyl]methylene]-N-(3-methylphenyl)-2,5-dioxo-, (4E)- [ACD/Index Name]
2-[(4E)-4-(3-Allyl-4-hydroxy-5-methoxybenzyliden)-2,5-dioxo-1-imidazolidinyl]-N-(3-methylphenyl)acetamid [German] [ACD/IUPAC Name]
2-[(4E)-4-(3-Allyl-4-hydroxy-5-methoxybenzylidene)-2,5-dioxo-1-imidazolidinyl]-N-(3-methylphenyl)acetamide [ACD/IUPAC Name]
2-[(4E)-4-(3-Allyl-4-hydroxy-5-méthoxybenzylidène)-2,5-dioxo-1-imidazolidinyl]-N-(3-méthylphényl)acétamide [French] [ACD/IUPAC Name]
2-[(4E)-4-(3-Allyl-4-hydroxy-5-methoxybenzylidene)-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide
2-[(4E)-4-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide
2-[4-(3-Allyl-4-hydroxy-5-methoxy-benzylidene)-2,5-dioxo-imidazolidin-1-yl]-N-m-tolyl-acetamide
2-{(4E)-4-[4-hydroxy-3-methoxy-5-(prop-2-en-1-yl)benzylidene]-2,5-dioxoimidazolidin-1-yl}-N-(3-methylphenyl)acetamide
2-{4-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylene]-2,5-dioxo(1,3-diazolidinyl)}-N-(3-methylphenyl)acetamide
597545-08-9 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-648/41667236 [DBID]
ZINC04498388 [DBID]

    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: 1.660
    Molar Refractivity: 117.5±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 3
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.30
    ACD/LogD (pH 5.5): 2.73
    ACD/BCF (pH 5.5): 70.19
    ACD/KOC (pH 5.5): 728.66
    ACD/LogD (pH 7.4): 2.58
    ACD/BCF (pH 7.4): 49.83
    ACD/KOC (pH 7.4): 517.25
    Polar Surface Area: 108 Å2
    Polarizability: 46.6±0.5 10-24cm3
    Surface Tension: 61.2±3.0 dyne/cm
    Molar Volume: 318.3±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) =  3.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  725.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  317.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.24E-019  (Modified Grain method)
    Subcooled liquid VP: 1.43E-015 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):  2.755
       log Kow used: 3.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.55607 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.80E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.457E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.41  (KowWin est)
  Log Kaw used:  -18.941  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.351
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1141
   Biowin2 (Non-Linear Model)     :   0.9825
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0622  (months      )
   Biowin4 (Primary Survey Model) :   3.4249  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0460
   Biowin6 (MITI Non-Linear Model):   0.0042
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8869
 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):  1.91E-013 Pa (1.43E-015 mm Hg)
  Log Koa (Koawin est  ): 22.351
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.57E+007 
       Octanol/air (Koa) model:  5.51E+009 
   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 = 118.4596 E-12 cm3/molecule-sec
      Half-Life =     0.090 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.084 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     3.300000 E-17 cm3/molecule-sec
      Half-Life =     0.347 Days (at 7E11 mol/cm3)
      Half-Life =      8.335 Hrs
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.942E+004
      Log Koc:  4.288 

 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 = 1.926 (BCF = 84.34)
       log Kow used: 3.41 (estimated)

 Volatilization from Water:
    Henry LC:  2.8E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.293E+017  hours   (1.789E+016 days)
    Half-Life from Model Lake : 4.683E+018  hours   (1.951E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              11.14  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.97  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       2.15e-005       1.72         1000       
   Water     9.38            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.643           1.3e+004     0          
     Persistence Time: 2.81e+003 hr

    Click to predict properties on the Chemicalize site


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