ChemSpider 2D Image | 2-(4-fluorophenyl)-4-(4-methoxyanilino)-1-(4-methoxyphenyl)-2H-pyrrol-5-one | C24H21FN2O3

2-(4-fluorophenyl)-4-(4-methoxyanilino)-1-(4-methoxyphenyl)-2H-pyrrol-5-one

  • Molecular FormulaC24H21FN2O3
  • Average mass404.434 Da
  • Monoisotopic mass404.153625 Da
  • ChemSpider ID2194404

More details:






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

2-(4-fluorophenyl)-4-(4-methoxyanilino)-1-(4-methoxyphenyl)-2H-pyrrol-5-one
2H-Pyrrol-2-one, 5-(4-fluorophenyl)-1,5-dihydro-1-(4-methoxyphenyl)-3-[(4-methoxyphenyl)amino]- [ACD/Index Name]
5-(4-Fluorophenyl)-1-(4-methoxyphenyl)-3-[(4-methoxyphenyl)amino]-1,5-dihydro-2H-pyrrol-2-one [ACD/IUPAC Name]
5-(4-Fluorophényl)-1-(4-méthoxyphényl)-3-[(4-méthoxyphényl)amino]-1,5-dihydro-2H-pyrrol-2-one [French] [ACD/IUPAC Name]
5-(4-Fluorphenyl)-1-(4-methoxyphenyl)-3-[(4-methoxyphenyl)amino]-1,5-dihydro-2H-pyrrol-2-on [German] [ACD/IUPAC Name]
303134-40-9 [RN]
5-(4-fluorophenyl)-1-(4-methoxyphenyl)-3-[(4-methoxyphenyl)amino]-2,5-dihydro-1H-pyrrol-2-one
5-(4-FLUOROPHENYL)-1-(4-METHOXYPHENYL)-3-[(4-METHOXYPHENYL)AMINO]-5H-PYRROL-2-ONE
c24h21fn2o3
MFCD01335256

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

A1902/0079886 [DBID]
ChemDiv1_027648 [DBID]
MLS000677212 [DBID]
SMR000271029 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 573.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.9±3.0 kJ/mol
Flash Point: 300.4±30.1 °C
Index of Refraction: 1.643
Molar Refractivity: 113.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.86
ACD/LogD (pH 5.5): 3.92
ACD/BCF (pH 5.5): 565.74
ACD/KOC (pH 5.5): 3250.30
ACD/LogD (pH 7.4): 3.92
ACD/BCF (pH 7.4): 565.74
ACD/KOC (pH 7.4): 3250.33
Polar Surface Area: 51 Å2
Polarizability: 44.9±0.5 10-24cm3
Surface Tension: 53.9±3.0 dyne/cm
Molar Volume: 313.1±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) =  4.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  543.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.22E-011  (Modified Grain method)
    Subcooled liquid VP: 2.11E-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):  0.2874
       log Kow used: 4.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.265 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.71E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.259E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.68  (KowWin est)
  Log Kaw used:  -11.955  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.635
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0148
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5931  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.5290  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0184
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9983
 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):  2.81E-007 Pa (2.11E-009 mm Hg)
  Log Koa (Koawin est  ): 16.635
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  10.7 
       Octanol/air (Koa) model:  1.06E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  76.0865 E-12 cm3/molecule-sec
      Half-Life =     0.141 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.687 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): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.799E+005
      Log Koc:  5.255 

 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 = 2.907 (BCF = 806.5)
       log Kow used: 4.68 (estimated)

 Volatilization from Water:
    Henry LC:  2.71E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.345E+010  hours   (1.81E+009 days)
    Half-Life from Model Lake :  4.74E+011  hours   (1.975E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              65.05  percent
    Total biodegradation:        0.59  percent
    Total sludge adsorption:    64.46  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       2.71e-005       2.96         1000       
   Water     3.37            4.32e+003    1000       
   Soil      88.7            8.64e+003    1000       
   Sediment  7.89            3.89e+004    0          
     Persistence Time: 8.82e+003 hr




                    

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