ChemSpider 2D Image | Methyl 4-({[3-(4-methoxybenzyl)-2,5-dioxo-1-phenyl-4-imidazolidinyl]acetyl}amino)benzoate | C27H25N3O6

Methyl 4-({[3-(4-methoxybenzyl)-2,5-dioxo-1-phenyl-4-imidazolidinyl]acetyl}amino)benzoate

  • Molecular FormulaC27H25N3O6
  • Average mass487.504 Da
  • Monoisotopic mass487.174347 Da
  • ChemSpider ID17520436

More details:

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

4-({2-[3-(4-Méthoxybenzyl)-2,5-dioxo-1-phényl-4-imidazolidinyl]acétyl}amino)benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[2-[3-[(4-methoxyphenyl)methyl]-2,5-dioxo-1-phenyl-4-imidazolidinyl]acetyl]amino]-, methyl ester [ACD/Index Name]
Methyl 4-({[3-(4-methoxybenzyl)-2,5-dioxo-1-phenyl-4-imidazolidinyl]acetyl}amino)benzoate [ACD/IUPAC Name]
Methyl-4-({[3-(4-methoxybenzyl)-2,5-dioxo-1-phenyl-4-imidazolidinyl]acetyl}amino)benzoat [German] [ACD/IUPAC Name]
1025038-17-8 [RN]
4-{2-[3-(4-Methoxy-benzyl)-2,5-dioxo-1-phenyl-imidazolidin-4-yl]-acetylamino}-benzoic acid methyl ester
benzoic acid, 4-[[[3-[(4-methoxyphenyl)methyl]-2,5-dioxo-1-phenyl-4-imidazolidinyl]acetyl]amino]-, methyl ester
methyl 4-({[3-(4-methoxybenzyl)-2,5-dioxo-1-phenylimidazolidin-4-yl]acetyl}amino)benzoate
methyl 4-(2-(3-(4-methoxybenzyl)-2,5-dioxo-1-phenylimidazolidin-4-yl)acetamido)benzoate
methyl 4-[[2-[3-[(4-methoxyphenyl)methyl]-2,5-dioxo-1-phenylimidazolidin-4-yl]acetyl]amino]benzoate

    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: 1.638
    Molar Refractivity: 131.8±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 3.84
    ACD/LogD (pH 5.5): 3.78
    ACD/BCF (pH 5.5): 439.88
    ACD/KOC (pH 5.5): 2714.58
    ACD/LogD (pH 7.4): 3.78
    ACD/BCF (pH 7.4): 439.88
    ACD/KOC (pH 7.4): 2714.57
    Polar Surface Area: 105 Å2
    Polarizability: 52.3±0.5 10-24cm3
    Surface Tension: 59.6±3.0 dyne/cm
    Molar Volume: 366.8±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) =  2.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  740.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  325.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.41E-018  (Modified Grain method)
    Subcooled liquid VP: 1.33E-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):  11.97
       log Kow used: 2.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.014308 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.07E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.899E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.17  (KowWin est)
  Log Kaw used:  -17.605  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.775
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1598
   Biowin2 (Non-Linear Model)     :   0.9990
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1717  (months      )
   Biowin4 (Primary Survey Model) :   3.6608  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0412
   Biowin6 (MITI Non-Linear Model):   0.0060
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5054
 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):  1.77E-012 Pa (1.33E-014 mm Hg)
  Log Koa (Koawin est  ): 19.775
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.69E+006 
       Octanol/air (Koa) model:  1.46E+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 =  66.1028 E-12 cm3/molecule-sec
      Half-Life =     0.162 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.942 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    :  2.27E+004
      Log Koc:  4.356 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.974 (BCF = 9.418)
       log Kow used: 2.17 (estimated)

 Volatilization from Water:
    Henry LC:  6.07E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.13E+016  hours   (8.874E+014 days)
    Half-Life from Model Lake : 2.323E+017  hours   (9.681E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.44  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.34  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       7.19e-005       3.88         1000       
   Water     19.7            1.44e+003    1000       
   Soil      80.2            2.88e+003    1000       
   Sediment  0.0975          1.3e+004     0          
     Persistence Time: 2.06e+003 hr

    Click to predict properties on the Chemicalize site


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