ChemSpider 2D Image | 3-{[2-(3,4-Dimethoxyphenyl)ethyl](methyl)amino}-1-(4-fluorophenyl)-2,5-pyrrolidinedione | C21H23FN2O4

3-{[2-(3,4-Dimethoxyphenyl)ethyl](methyl)amino}-1-(4-fluorophenyl)-2,5-pyrrolidinedione

  • Molecular FormulaC21H23FN2O4
  • Average mass386.417 Da
  • Monoisotopic mass386.164185 Da
  • ChemSpider ID2156831

More details:

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

2,5-Pyrrolidinedione, 3-[[2-(3,4-dimethoxyphenyl)ethyl]methylamino]-1-(4-fluorophenyl)- [ACD/Index Name]
3-{[2-(3,4-Dimethoxyphenyl)ethyl](methyl)amino}-1-(4-fluorophenyl)-2,5-pyrrolidinedione [ACD/IUPAC Name]
3-{[2-(3,4-Diméthoxyphényl)éthyl](méthyl)amino}-1-(4-fluorophényl)-2,5-pyrrolidinedione [French] [ACD/IUPAC Name]
3-{[2-(3,4-Dimethoxyphenyl)ethyl](methyl)amino}-1-(4-fluorphenyl)-2,5-pyrrolidindion [German] [ACD/IUPAC Name]
3-[[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino]-1-(4-fluorophenyl)-2,5-pyrrolidinedione
3-[[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino]-1-(4-fluorophenyl)pyrrolidine-2,5-dione
3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-1-(4-fluorophenyl)pyrrolidine-2,5-dione
3-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-1-(4-fluorophenyl)pyrrolidine-2,5-dione
3-{[2-(3,4-Dimethoxy-phenyl)-ethyl]-methyl-amino}-1-(4-fluoro-phenyl)-pyrrolidine-2,5-dione
473266-21-6 [RN]

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

BAS 01915479 [DBID]
EU-0081862 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 591.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.2±3.0 kJ/mol
    Flash Point: 311.5±30.1 °C
    Index of Refraction: 1.596
    Molar Refractivity: 102.7±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 1.79
    ACD/LogD (pH 5.5): 2.09
    ACD/BCF (pH 5.5): 21.64
    ACD/KOC (pH 5.5): 295.67
    ACD/LogD (pH 7.4): 2.18
    ACD/BCF (pH 7.4): 26.75
    ACD/KOC (pH 7.4): 365.51
    Polar Surface Area: 59 Å2
    Polarizability: 40.7±0.5 10-24cm3
    Surface Tension: 53.1±5.0 dyne/cm
    Molar Volume: 301.5±5.0 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) =  1.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  557.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.62E-012  (Modified Grain method)
    Subcooled liquid VP: 9.56E-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):  189.7
       log Kow used: 1.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.171 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Imides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.65E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.238E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.51  (KowWin est)
  Log Kaw used:  -10.636  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.146
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1332
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4924  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1014  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0298
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9658
 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):  1.27E-007 Pa (9.56E-010 mm Hg)
  Log Koa (Koawin est  ): 12.146
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  23.5 
       Octanol/air (Koa) model:  0.344 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.965 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 166.6920 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.770 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5140
      Log Koc:  3.711 

 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 = 0.465 (BCF = 2.916)
       log Kow used: 1.51 (estimated)

 Volatilization from Water:
    Henry LC:  5.65E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.037E+009  hours   (8.488E+007 days)
    Half-Life from Model Lake : 2.222E+010  hours   (9.259E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       0.00498         1.54         1000       
   Water     37.6            4.32e+003    1000       
   Soil      62.3            8.64e+003    1000       
   Sediment  0.0989          3.89e+004    0          
     Persistence Time: 1.96e+003 hr

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