ChemSpider 2D Image | 2-[3-(4-methoxyphenethyl)-1-(4-methylphenyl)-2,5-dioxo-4-imidazolidinyl]-N-(4-methoxyphenyl)acetamide | C28H29N3O5

2-[3-(4-methoxyphenethyl)-1-(4-methylphenyl)-2,5-dioxo-4-imidazolidinyl]-N-(4-methoxyphenyl)acetamide

  • Molecular FormulaC28H29N3O5
  • Average mass487.547 Da
  • Monoisotopic mass487.210724 Da
  • ChemSpider ID4058905

More details:

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

2-[3-(4-methoxyphenethyl)-1-(4-methylphenyl)-2,5-dioxo-4-imidazolidinyl]-N-(4-methoxyphenyl)acetamide
4-Imidazolidineacetamide, N-(4-methoxyphenyl)-3-[2-(4-methoxyphenyl)ethyl]-1-(4-methylphenyl)-2,5-dioxo- [ACD/Index Name]
N-(4-Methoxyphenyl)-2-{3-[2-(4-methoxyphenyl)ethyl]-1-(4-methylphenyl)-2,5-dioxo-4-imidazolidinyl}acetamid [German] [ACD/IUPAC Name]
N-(4-Methoxyphenyl)-2-{3-[2-(4-methoxyphenyl)ethyl]-1-(4-methylphenyl)-2,5-dioxo-4-imidazolidinyl}acetamide [ACD/IUPAC Name]
N-(4-Méthoxyphényl)-2-{3-[2-(4-méthoxyphényl)éthyl]-1-(4-méthylphényl)-2,5-dioxo-4-imidazolidinyl}acétamide [French] [ACD/IUPAC Name]
N-(4-methoxyphenyl)-2-{3-[2-(4-methoxyphenyl)ethyl]-1-(4-methylphenyl)-2,5-dioxoimidazolidin-4-yl}acetamide
C636-2211
N-(4-methoxyphenyl)-2-[3-[2-(4-methoxyphenyl)ethyl]-1-(4-methylphenyl)-2,5-dioxoimidazolidin-4-yl]acetamide

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

NCGC00111030-01 [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: 1.617
Molar Refractivity: 136.2±0.3 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.93
ACD/LogD (pH 5.5): 3.98
ACD/BCF (pH 5.5): 623.44
ACD/KOC (pH 5.5): 3484.24
ACD/LogD (pH 7.4): 3.98
ACD/BCF (pH 7.4): 623.48
ACD/KOC (pH 7.4): 3484.46
Polar Surface Area: 88 Å2
Polarizability: 54.0±0.5 10-24cm3
Surface Tension: 53.5±3.0 dyne/cm
Molar Volume: 389.1±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) =  3.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  738.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  323.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.55E-018  (Modified Grain method)
    Subcooled liquid VP: 1.55E-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):  2.084
       log Kow used: 3.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00038961 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.17E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.016E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.06  (KowWin est)
  Log Kaw used:  -16.476  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.536
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0987
   Biowin2 (Non-Linear Model)     :   0.9882
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8016  (months      )
   Biowin4 (Primary Survey Model) :   3.3669  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0248
   Biowin6 (MITI Non-Linear Model):   0.0036
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0822
 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):  2.07E-012 Pa (1.55E-014 mm Hg)
  Log Koa (Koawin est  ): 19.536
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.45E+006 
       Octanol/air (Koa) model:  8.43E+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 =  78.9448 E-12 cm3/molecule-sec
      Half-Life =     0.135 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.626 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    :  1.03E+005
      Log Koc:  5.013 

 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 = 1.658 (BCF = 45.54)
       log Kow used: 3.06 (estimated)

 Volatilization from Water:
    Henry LC:  8.17E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.582E+015  hours   (6.593E+013 days)
    Half-Life from Model Lake : 1.726E+016  hours   (7.193E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               6.23  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.11  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       0.000621        3.25         1000       
   Water     10.5            1.44e+003    1000       
   Soil      89.2            2.88e+003    1000       
   Sediment  0.303           1.3e+004     0          
     Persistence Time: 2.69e+003 hr

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