ChemSpider 2D Image | 3-[4-(4-Fluorophenyl)-3,6-dihydro-1(2H)-pyridinyl]-1-(4-methoxyphenyl)-2,5-pyrrolidinedione | C22H21FN2O3

3-[4-(4-Fluorophenyl)-3,6-dihydro-1(2H)-pyridinyl]-1-(4-methoxyphenyl)-2,5-pyrrolidinedione

  • Molecular FormulaC22H21FN2O3
  • Average mass380.412 Da
  • Monoisotopic mass380.153625 Da
  • ChemSpider ID4342255

More details:

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

2,5-Pyrrolidinedione, 3-[4-(4-fluorophenyl)-3,6-dihydro-1(2H)-pyridinyl]-1-(4-methoxyphenyl)- [ACD/Index Name]
3-[4-(4-Fluorophenyl)-3,6-dihydro-1(2H)-pyridinyl]-1-(4-methoxyphenyl)-2,5-pyrrolidinedione [ACD/IUPAC Name]
3-[4-(4-Fluorophényl)-3,6-dihydro-1(2H)-pyridinyl]-1-(4-méthoxyphényl)-2,5-pyrrolidinedione [French] [ACD/IUPAC Name]
3-[4-(4-Fluorphenyl)-3,6-dihydro-1(2H)-pyridinyl]-1-(4-methoxyphenyl)-2,5-pyrrolidindion [German] [ACD/IUPAC Name]
3-[4-(4-fluorophenyl)(1,2,5,6-tetrahydropyridyl)]-1-(4-methoxyphenyl)azolidine-2,5-dione
3-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
3-[4-(4-Fluoro-phenyl)-3,6-dihydro-2H-pyridin-1-yl]-1-(4-methoxy-phenyl)-pyrrolidine-2,5-dione
3-[4-(4-fluorophenyl)-3,6-dihydropyridin-1(2H)-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
590378-55-5 [RN]

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

A3341/0141963 [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: 607.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.2±3.0 kJ/mol
    Flash Point: 321.0±31.5 °C
    Index of Refraction: 1.617
    Molar Refractivity: 102.1±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.16
    ACD/LogD (pH 5.5): 2.88
    ACD/BCF (pH 5.5): 89.12
    ACD/KOC (pH 5.5): 853.58
    ACD/LogD (pH 7.4): 2.90
    ACD/BCF (pH 7.4): 93.63
    ACD/KOC (pH 7.4): 896.75
    Polar Surface Area: 50 Å2
    Polarizability: 40.5±0.5 10-24cm3
    Surface Tension: 53.7±3.0 dyne/cm
    Molar Volume: 291.8±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) =  2.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  568.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.1E-012  (Modified Grain method)
    Subcooled liquid VP: 5E-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):  13.98
       log Kow used: 2.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.97 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 :   3.62E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.519E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.88  (KowWin est)
  Log Kaw used:  -9.830  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.710
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3169
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6386  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1015  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1281
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4179
 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):  6.67E-008 Pa (5E-010 mm Hg)
  Log Koa (Koawin est  ): 12.710
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  45 
       Octanol/air (Koa) model:  1.26 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.99 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 223.3171 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.575 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   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    :  2.63E+004
      Log Koc:  4.420 

 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 = 1.519 (BCF = 33.06)
       log Kow used: 2.88 (estimated)

 Volatilization from Water:
    Henry LC:  3.62E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.155E+008  hours   (1.314E+007 days)
    Half-Life from Model Lake : 3.441E+009  hours   (1.434E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               4.79  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.67  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       0.003           0.244        1000       
   Water     10.6            4.32e+003    1000       
   Soil      89.2            8.64e+003    1000       
   Sediment  0.221           3.89e+004    0          
     Persistence Time: 3.57e+003 hr

    Click to predict properties on the Chemicalize site


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