ChemSpider 2D Image | 1-(4-Ethylphenyl)-3-[(4-ethylphenyl)amino]-5-(3-methoxyphenyl)-1,5-dihydro-2H-pyrrol-2-one | C27H28N2O2

1-(4-Ethylphenyl)-3-[(4-ethylphenyl)amino]-5-(3-methoxyphenyl)-1,5-dihydro-2H-pyrrol-2-one

  • Molecular FormulaC27H28N2O2
  • Average mass412.523 Da
  • Monoisotopic mass412.215088 Da
  • ChemSpider ID3008412

More details:

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

1-(4-Ethylphenyl)-3-[(4-ethylphenyl)amino]-5-(3-methoxyphenyl)-1,5-dihydro-2H-pyrrol-2-on [German] [ACD/IUPAC Name]
1-(4-Ethylphenyl)-3-[(4-ethylphenyl)amino]-5-(3-methoxyphenyl)-1,5-dihydro-2H-pyrrol-2-one [ACD/IUPAC Name]
1-(4-Éthylphényl)-3-[(4-éthylphényl)amino]-5-(3-méthoxyphényl)-1,5-dihydro-2H-pyrrol-2-one [French] [ACD/IUPAC Name]
2H-Pyrrol-2-one, 1-(4-ethylphenyl)-3-[(4-ethylphenyl)amino]-1,5-dihydro-5-(3-methoxyphenyl)- [ACD/Index Name]
1-(4-ethylphenyl)-3-[(4-ethylphenyl)amino]-5-(3-methoxyphenyl)-2,5-dihydro-1H-pyrrol-2-one
1-(4-ethylphenyl)-3-[(4-ethylphenyl)amino]-5-(3-methoxyphenyl)-3-pyrrolin-2-one
1-(4-ETHYLPHENYL)-3-[(4-ETHYLPHENYL)AMINO]-5-(3-METHOXYPHENYL)-5H-PYRROL-2-ONE
4-(4-ethylanilino)-1-(4-ethylphenyl)-2-(3-methoxyphenyl)-2H-pyrrol-5-one
462074-99-3 [RN]
MFCD01210022

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 578.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.6±3.0 kJ/mol
    Flash Point: 303.8±30.1 °C
    Index of Refraction: 1.636
    Molar Refractivity: 125.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.84
    ACD/LogD (pH 5.5): 5.27
    ACD/BCF (pH 5.5): 5928.30
    ACD/KOC (pH 5.5): 17468.46
    ACD/LogD (pH 7.4): 5.27
    ACD/BCF (pH 7.4): 5928.34
    ACD/KOC (pH 7.4): 17468.58
    Polar Surface Area: 42 Å2
    Polarizability: 49.8±0.5 10-24cm3
    Surface Tension: 51.5±3.0 dyne/cm
    Molar Volume: 350.5±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) =  6.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  569.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.93E-012  (Modified Grain method)
    Subcooled liquid VP: 4.67E-010 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):  0.007495
       log Kow used: 6.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0049627 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.42E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.398E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.48  (KowWin est)
  Log Kaw used:  -10.463  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.943
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7688
   Biowin2 (Non-Linear Model)     :   0.7921
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8905  (months      )
   Biowin4 (Primary Survey Model) :   3.2897  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3661
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4995
 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):  6.23E-008 Pa (4.67E-010 mm Hg)
  Log Koa (Koawin est  ): 16.943
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  48.2 
       Octanol/air (Koa) model:  2.15E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 144.4874 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.888 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   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    :  1.529E+006
      Log Koc:  6.184 

 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 = 4.289 (BCF = 1.946e+004)
       log Kow used: 6.48 (estimated)

 Volatilization from Water:
    Henry LC:  8.42E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.412E+009  hours   (5.885E+007 days)
    Half-Life from Model Lake : 1.541E+010  hours   (6.42E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.41  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.63  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       0.00449         1.66         1000       
   Water     1.71            1.44e+003    1000       
   Soil      42              2.88e+003    1000       
   Sediment  56.3            1.3e+004     0          
     Persistence Time: 5.35e+003 hr

    Click to predict properties on the Chemicalize site


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