ChemSpider 2D Image | Methyl 4-({[3-cyclopropyl-1-(4-methylphenyl)-2,5-dioxo-4-imidazolidinyl]acetyl}amino)benzoate | C23H23N3O5

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

  • Molecular FormulaC23H23N3O5
  • Average mass421.446 Da
  • Monoisotopic mass421.163757 Da
  • ChemSpider ID4307847

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

4-({2-[3-Cyclopropyl-1-(4-méthylphényl)-2,5-dioxo-4-imidazolidinyl]acétyl}amino)benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[2-[3-cyclopropyl-1-(4-methylphenyl)-2,5-dioxo-4-imidazolidinyl]acetyl]amino]-, methyl ester [ACD/Index Name]
Methyl 4-({[3-cyclopropyl-1-(4-methylphenyl)-2,5-dioxo-4-imidazolidinyl]acetyl}amino)benzoate [ACD/IUPAC Name]
Methyl-4-({[3-cyclopropyl-1-(4-methylphenyl)-2,5-dioxo-4-imidazolidinyl]acetyl}amino)benzoat [German] [ACD/IUPAC Name]
1007920-08-2 [RN]
4-[2-(3-Cyclopropyl-2,5-dioxo-1-p-tolyl-imidazolidin-4-yl)-acetylamino]-benzoic acid methyl ester
benzoic acid, 4-[[[3-cyclopropyl-1-(4-methylphenyl)-2,5-dioxo-4-imidazolidinyl]acetyl]amino]-, methyl ester
methyl 4-({[3-cyclopropyl-1-(4-methylphenyl)-2,5-dioxoimidazolidin-4-yl]acetyl}amino)benzoate
methyl 4-(2-(3-cyclopropyl-2,5-dioxo-1-(p-tolyl)imidazolidin-4-yl)acetamido)benzoate
methyl 4-[[2-[3-cyclopropyl-1-(4-methylphenyl)-2,5-dioxoimidazolidin-4-yl]acetyl]amino]benzoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3746/0158775 [DBID]

    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: 1.654
    Molar Refractivity: 112.7±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.83
    ACD/LogD (pH 5.5): 2.81
    ACD/BCF (pH 5.5): 79.85
    ACD/KOC (pH 5.5): 800.29
    ACD/LogD (pH 7.4): 2.81
    ACD/BCF (pH 7.4): 79.85
    ACD/KOC (pH 7.4): 800.29
    Polar Surface Area: 96 Å2
    Polarizability: 44.7±0.5 10-24cm3
    Surface Tension: 65.0±3.0 dyne/cm
    Molar Volume: 307.6±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) =  1.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  669.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  291.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.15E-015  (Modified Grain method)
    Subcooled liquid VP: 1.07E-012 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):  75.17
       log Kow used: 1.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.28872 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.09E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.484E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.73  (KowWin est)
  Log Kaw used:  -15.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.081
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9859
   Biowin2 (Non-Linear Model)     :   0.9875
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2790  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6055  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1500
   Biowin6 (MITI Non-Linear Model):   0.0124
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9099
 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):  1.43E-010 Pa (1.07E-012 mm Hg)
  Log Koa (Koawin est  ): 17.081
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.1E+004 
       Octanol/air (Koa) model:  2.96E+004 
   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 =  38.4827 E-12 cm3/molecule-sec
      Half-Life =     0.278 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.335 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    :  913.8
      Log Koc:  2.961 

 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 = 0.631 (BCF = 4.278)
       log Kow used: 1.73 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.103E+014  hours   (4.595E+012 days)
    Half-Life from Model Lake : 1.203E+015  hours   (5.012E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.06  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.97  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       0.000207        6.67         1000       
   Water     28.3            900          1000       
   Soil      71.6            1.8e+003     1000       
   Sediment  0.0836          8.1e+003     0          
     Persistence Time: 1.29e+003 hr

    Click to predict properties on the Chemicalize site


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