ChemSpider 2D Image | 5-Phenyl-1-p-tolyl-3-p-tolylamino-1,5-dihydro-pyrrol-2-one | C24H22N2O

5-Phenyl-1-p-tolyl-3-p-tolylamino-1,5-dihydro-pyrrol-2-one

  • Molecular FormulaC24H22N2O
  • Average mass354.444 Da
  • Monoisotopic mass354.173218 Da
  • ChemSpider ID2113676

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

1-(4-Methylphenyl)-3-[(4-methylphenyl)amino]-5-phenyl-1,5-dihydro-2H-pyrrol-2-on [German] [ACD/IUPAC Name]
1-(4-Methylphenyl)-3-[(4-methylphenyl)amino]-5-phenyl-1,5-dihydro-2H-pyrrol-2-one [ACD/IUPAC Name]
1-(4-Méthylphényl)-3-[(4-méthylphényl)amino]-5-phényl-1,5-dihydro-2H-pyrrol-2-one [French] [ACD/IUPAC Name]
2H-Pyrrol-2-one, 1,5-dihydro-1-(4-methylphenyl)-3-[(4-methylphenyl)amino]-5-phenyl- [ACD/Index Name]
5-Phenyl-1-p-tolyl-3-p-tolylamino-1,5-dihydro-pyrrol-2-one
1-(4-methylphenyl)-3-[(4-methylphenyl)amino]-5-phenyl-3-pyrrolin-2-one
1-(4-METHYLPHENYL)-3-[(4-METHYLPHENYL)AMINO]-5-PHENYL-5H-PYRROL-2-ONE
109878-16-2 [RN]
2H-Pyrrol-2-one,1,5-dihydro-1-(4-methylphenyl)-3-[(4-methylphenyl)amino]-5-phenyl-
3-(p-toluidino)-5-phenyl-1-p-tolyl-1h-pyrrol-2(5h)-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00488985 [DBID]
CBDivE_014982 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 536.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.4±3.0 kJ/mol
Flash Point: 278.5±30.1 °C
Index of Refraction: 1.669
Molar Refractivity: 109.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.86
ACD/LogD (pH 5.5): 4.83
ACD/BCF (pH 5.5): 2780.38
ACD/KOC (pH 5.5): 10159.79
ACD/LogD (pH 7.4): 4.83
ACD/BCF (pH 7.4): 2780.40
ACD/KOC (pH 7.4): 10159.84
Polar Surface Area: 32 Å2
Polarizability: 43.4±0.5 10-24cm3
Surface Tension: 55.3±3.0 dyne/cm
Molar Volume: 293.4±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) =  5.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  522.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.67E-011  (Modified Grain method)
    Subcooled liquid VP: 7.46E-009 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):  0.1379
       log Kow used: 5.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.10746 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.08E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.918E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.42  (KowWin est)
  Log Kaw used:  -9.481  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.901
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7926
   Biowin2 (Non-Linear Model)     :   0.8472
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0990  (months      )
   Biowin4 (Primary Survey Model) :   3.3012  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1872
   Biowin6 (MITI Non-Linear Model):   0.0038
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8160
 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):  9.95E-007 Pa (7.46E-009 mm Hg)
  Log Koa (Koawin est  ): 14.901
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.02 
       Octanol/air (Koa) model:  195 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  95.7510 E-12 cm3/molecule-sec
      Half-Life =     0.112 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.340 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): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.752E+005
      Log Koc:  5.760 

 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 = 3.471 (BCF = 2955)
       log Kow used: 5.42 (estimated)

 Volatilization from Water:
    Henry LC:  8.08E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.364E+008  hours   (5.684E+006 days)
    Half-Life from Model Lake : 1.488E+009  hours   (6.201E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              87.19  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.45  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       0.00413         2.41         1000       
   Water     4.55            1.44e+003    1000       
   Soil      62.1            2.88e+003    1000       
   Sediment  33.4            1.3e+004     0          
     Persistence Time: 3.94e+003 hr




                    

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