ChemSpider 2D Image | 1-{4-[2-(4-Fluorophenyl)-2-oxoethoxy]-2-methylphenyl}-2,5-pyrrolidinedione | C19H16FNO4

1-{4-[2-(4-Fluorophenyl)-2-oxoethoxy]-2-methylphenyl}-2,5-pyrrolidinedione

  • Molecular FormulaC19H16FNO4
  • Average mass341.333 Da
  • Monoisotopic mass341.106323 Da
  • ChemSpider ID1048644

More details:

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

1-{4-[2-(4-Fluorophenyl)-2-oxoethoxy]-2-methylphenyl}-2,5-pyrrolidinedione [ACD/IUPAC Name]
1-{4-[2-(4-Fluorophényl)-2-oxoéthoxy]-2-méthylphényl}-2,5-pyrrolidinedione [French] [ACD/IUPAC Name]
1-{4-[2-(4-Fluorphenyl)-2-oxoethoxy]-2-methylphenyl}-2,5-pyrrolidindion [German] [ACD/IUPAC Name]
2,5-Pyrrolidinedione, 1-[4-[2-(4-fluorophenyl)-2-oxoethoxy]-2-methylphenyl]- [ACD/Index Name]
1-[4-[2-(4-fluorophenyl)-2-oxoethoxy]-2-methylphenyl]pyrrolidine-2,5-dione
1-{4-[2-(4-fluorophenyl)-2-oxoethoxy]-2-methylphenyl}pyrrolidine-2,5-dione
1-{4-[2-(4-Fluoro-phenyl)-2-oxo-ethoxy]-2-methyl-phenyl}-pyrrolidine-2,5-dione
714202-07-0 [RN]

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

MLS000051367 [DBID]
SMR000079504 [DBID]
ZINC01057711 [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: 603.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.8±3.0 kJ/mol
    Flash Point: 318.7±31.5 °C
    Index of Refraction: 1.598
    Molar Refractivity: 87.8±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.50
    ACD/LogD (pH 5.5): 1.43
    ACD/BCF (pH 5.5): 7.24
    ACD/KOC (pH 5.5): 143.60
    ACD/LogD (pH 7.4): 1.43
    ACD/BCF (pH 7.4): 7.24
    ACD/KOC (pH 7.4): 143.60
    Polar Surface Area: 64 Å2
    Polarizability: 34.8±0.5 10-24cm3
    Surface Tension: 53.0±3.0 dyne/cm
    Molar Volume: 257.4±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) =  1.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  536.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.03E-011  (Modified Grain method)
    Subcooled liquid VP: 3.22E-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):  365.5
       log Kow used: 1.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22.003 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.37E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.494E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.50  (KowWin est)
  Log Kaw used:  -9.417  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.917
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0315
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8825  (months      )
   Biowin4 (Primary Survey Model) :   3.3551  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2149
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6316
 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):  4.29E-007 Pa (3.22E-009 mm Hg)
  Log Koa (Koawin est  ): 10.917
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.99 
       Octanol/air (Koa) model:  0.0203 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.619 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.4995 E-12 cm3/molecule-sec
      Half-Life =     0.271 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.249 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  488.1
      Log Koc:  2.688 

 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 = -0.385 (BCF = 0.4124)
       log Kow used: 1.50 (estimated)

 Volatilization from Water:
    Henry LC:  9.37E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.154E+008  hours   (4.81E+006 days)
    Half-Life from Model Lake : 1.259E+009  hours   (5.247E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  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       0.031           6.5          1000       
   Water     35.3            1.44e+003    1000       
   Soil      64.6            2.88e+003    1000       
   Sediment  0.0906          1.3e+004     0          
     Persistence Time: 1.4e+003 hr

    Click to predict properties on the Chemicalize site


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