ChemSpider 2D Image | Ethyl 2-methyl-1-(4-methylphenyl)-4-[(4-methylphenyl)amino]-5-oxo-2,5-dihydro-1H-pyrrole-2-carboxylate | C22H24N2O3

Ethyl 2-methyl-1-(4-methylphenyl)-4-[(4-methylphenyl)amino]-5-oxo-2,5-dihydro-1H-pyrrole-2-carboxylate

  • Molecular FormulaC22H24N2O3
  • Average mass364.438 Da
  • Monoisotopic mass364.178680 Da
  • ChemSpider ID2143185

More details:

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

1H-Pyrrole-2-carboxylic acid, 2,5-dihydro-2-methyl-1-(4-methylphenyl)-4-[(4-methylphenyl)amino]-5-oxo-, ethyl ester [ACD/Index Name]
2-Méthyl-1-(4-méthylphényl)-4-[(4-méthylphényl)amino]-5-oxo-2,5-dihydro-1H-pyrrole-2-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 2-methyl-1-(4-methylphenyl)-4-[(4-methylphenyl)amino]-5-oxo-2,5-dihydro-1H-pyrrole-2-carboxylate [ACD/IUPAC Name]
Ethyl-2-methyl-1-(4-methylphenyl)-4-[(4-methylphenyl)amino]-5-oxo-2,5-dihydro-1H-pyrrol-2-carboxylat [German] [ACD/IUPAC Name]
223392-80-1 [RN]
ethyl 2-methyl-1-(4-methylphenyl)-4-[(4-methylphenyl)amino]-5-oxo-3-pyrroline-2-carboxylate
ethyl 2-methyl-4-(4-methylanilino)-1-(4-methylphenyl)-5-oxopyrrole-2-carboxylate

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

A1351/0061037 [DBID]
BAS 00552767 [DBID]
BIM-0012903.P001 [DBID]
CBMicro_012932 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 506.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.6±3.0 kJ/mol
    Flash Point: 260.0±30.1 °C
    Index of Refraction: 1.615
    Molar Refractivity: 105.3±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.10
    ACD/LogD (pH 5.5): 3.57
    ACD/BCF (pH 5.5): 302.39
    ACD/KOC (pH 5.5): 2075.83
    ACD/LogD (pH 7.4): 3.57
    ACD/BCF (pH 7.4): 302.39
    ACD/KOC (pH 7.4): 2075.83
    Polar Surface Area: 59 Å2
    Polarizability: 41.7±0.5 10-24cm3
    Surface Tension: 52.0±3.0 dyne/cm
    Molar Volume: 301.8±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) =  4.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  504.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2E-010  (Modified Grain method)
    Subcooled liquid VP: 2.1E-008 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):  1.328
       log Kow used: 4.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.0733 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.38E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.222E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.19  (KowWin est)
  Log Kaw used:  -9.465  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.655
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6500
   Biowin2 (Non-Linear Model)     :   0.8936
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9830  (months      )
   Biowin4 (Primary Survey Model) :   3.3574  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2133
   Biowin6 (MITI Non-Linear Model):   0.0317
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8856
 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):  2.8E-006 Pa (2.1E-008 mm Hg)
  Log Koa (Koawin est  ): 13.655
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.07 
       Octanol/air (Koa) model:  11.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.975 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  87.8634 E-12 cm3/molecule-sec
      Half-Life =     0.122 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.461 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.982 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.035E+004
      Log Koc:  4.309 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.843E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.759  years  
  Kb Half-Life at pH 7:      37.592  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.529 (BCF = 338.2)
       log Kow used: 4.19 (estimated)

 Volatilization from Water:
    Henry LC:  8.38E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.334E+008  hours   (5.557E+006 days)
    Half-Life from Model Lake : 1.455E+009  hours   (6.063E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              39.41  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    39.02  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       0.00226         2.87         1000       
   Water     8.37            1.44e+003    1000       
   Soil      87.7            2.88e+003    1000       
   Sediment  3.98            1.3e+004     0          
     Persistence Time: 2.91e+003 hr

    Click to predict properties on the Chemicalize site


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