ChemSpider 2D Image | 5-(4-Butoxyphenyl)-1-(4-methylphenyl)-3-[(4-methylphenyl)amino]-1,5-dihydro-2H-pyrrol-2-one | C28H30N2O2

5-(4-Butoxyphenyl)-1-(4-methylphenyl)-3-[(4-methylphenyl)amino]-1,5-dihydro-2H-pyrrol-2-one

  • Molecular FormulaC28H30N2O2
  • Average mass426.550 Da
  • Monoisotopic mass426.230713 Da
  • ChemSpider ID3593356

More details:

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

2H-Pyrrol-2-one, 5-(4-butoxyphenyl)-1,5-dihydro-1-(4-methylphenyl)-3-[(4-methylphenyl)amino]- [ACD/Index Name]
5-(4-Butoxyphenyl)-1-(4-methylphenyl)-3-[(4-methylphenyl)amino]-1,5-dihydro-2H-pyrrol-2-on [German] [ACD/IUPAC Name]
5-(4-Butoxyphenyl)-1-(4-methylphenyl)-3-[(4-methylphenyl)amino]-1,5-dihydro-2H-pyrrol-2-one [ACD/IUPAC Name]
5-(4-Butoxyphényl)-1-(4-méthylphényl)-3-[(4-méthylphényl)amino]-1,5-dihydro-2H-pyrrol-2-one [French] [ACD/IUPAC Name]
2-(4-BUTOXYPHENYL)-4-(4-METHYLANILINO)-1-(4-METHYLPHENYL)-2H-PYRROL-5-ONE
2H-pyrrol-2-one, 5-(4-butoxyphenyl)-1,5-dihydro-1-(4-methylphenyl)-3-[(4-methylphenyl)amino]
312518-02-8 [RN]
5-(4-butoxyphenyl)-1-(4-methylphenyl)-3-[(4-methylphenyl)amino]-2,5-dihydro-1H-pyrrol-2-one
5-(4-butoxyphenyl)-1-(4-methylphenyl)-3-[(4-methylphenyl)amino]-3-pyrrolin-2-one
5-(4-BUTOXYPHENYL)-1-(4-METHYLPHENYL)-3-[(4-METHYLPHENYL)AMINO]-5H-PYRROL-2-ONE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A1975/0083060 [DBID]
ChemDiv1_026024 [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: 593.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.5±3.0 kJ/mol
    Flash Point: 312.9±30.1 °C
    Index of Refraction: 1.627
    Molar Refractivity: 130.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 6.37
    ACD/LogD (pH 5.5): 5.66
    ACD/BCF (pH 5.5): 11727.93
    ACD/KOC (pH 5.5): 28466.67
    ACD/LogD (pH 7.4): 5.66
    ACD/BCF (pH 7.4): 11728.01
    ACD/KOC (pH 7.4): 28466.86
    Polar Surface Area: 42 Å2
    Polarizability: 51.6±0.5 10-24cm3
    Surface Tension: 50.7±3.0 dyne/cm
    Molar Volume: 366.9±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) =  6.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  580.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.29E-013  (Modified Grain method)
    Subcooled liquid VP: 2.34E-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):  0.002332
       log Kow used: 6.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0014901 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.12E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.995E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.97  (KowWin est)
  Log Kaw used:  -10.339  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.309
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8706
   Biowin2 (Non-Linear Model)     :   0.9518
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1579  (months      )
   Biowin4 (Primary Survey Model) :   3.5385  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0661
   Biowin6 (MITI Non-Linear Model):   0.0058
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0801
 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):  3.12E-008 Pa (2.34E-010 mm Hg)
  Log Koa (Koawin est  ): 17.309
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  96.2 
       Octanol/air (Koa) model:  5E+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 = 129.3472 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.992 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    :  2.569E+006
      Log Koc:  6.410 

 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 = 4.667 (BCF = 4.648e+004)
       log Kow used: 6.97 (estimated)

 Volatilization from Water:
    Henry LC:  1.12E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.08E+009  hours   (4.499E+007 days)
    Half-Life from Model Lake : 1.178E+010  hours   (4.908E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.83  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.05  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       0.0083          1.83         1000       
   Water     1.43            1.44e+003    1000       
   Soil      37.6            2.88e+003    1000       
   Sediment  61              1.3e+004     0          
     Persistence Time: 5.3e+003 hr

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