ChemSpider 2D Image | 1-(2-Fluoro-phenyl)-3-(4-morpholin-4-yl-phenylamino)-pyrrolidine-2,5-dione | C20H20FN3O3

1-(2-Fluoro-phenyl)-3-(4-morpholin-4-yl-phenylamino)-pyrrolidine-2,5-dione

  • Molecular FormulaC20H20FN3O3
  • Average mass369.389 Da
  • Monoisotopic mass369.148865 Da
  • ChemSpider ID2153406

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

1-(2-Fluoro-phenyl)-3-(4-morpholin-4-yl-phenylamino)-pyrrolidine-2,5-dione
1-(2-Fluorophenyl)-3-{[4-(4-morpholinyl)phenyl]amino}-2,5-pyrrolidinedione [ACD/IUPAC Name]
1-(2-Fluorophényl)-3-{[4-(4-morpholinyl)phényl]amino}-2,5-pyrrolidinedione [French] [ACD/IUPAC Name]
1-(2-fluorophenyl)-3-{[4-(morpholin-4-yl)phenyl]amino}pyrrolidine-2,5-dione
1-(2-Fluorphenyl)-3-{[4-(4-morpholinyl)phenyl]amino}-2,5-pyrrolidindion [German] [ACD/IUPAC Name]
2,5-Pyrrolidinedione, 1-(2-fluorophenyl)-3-[[4-(4-morpholinyl)phenyl]amino]- [ACD/Index Name]
1-(2-fluorophenyl)-3-((4-morpholinophenyl)amino)pyrrolidine-2,5-dione
1-(2-fluorophenyl)-3-(4-morpholin-4-ylanilino)pyrrolidine-2,5-dione
1-(2-fluorophenyl)-3-[(4-morpholin-4-ylphenyl)amino]azolidine-2,5-dione
342615-49-0 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 02916484 [DBID]
BIM-0038851.P001 [DBID]
CBMicro_038848 [DBID]
EU-0012665 [DBID]
MLS000103024 [DBID]
SMR000015549 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 647.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 95.5±3.0 kJ/mol
    Flash Point: 345.3±31.5 °C
    Index of Refraction: 1.646
    Molar Refractivity: 97.7±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.18
    ACD/LogD (pH 5.5): -0.12
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 6.73
    ACD/LogD (pH 7.4): 0.90
    ACD/BCF (pH 7.4): 2.74
    ACD/KOC (pH 7.4): 68.95
    Polar Surface Area: 62 Å2
    Polarizability: 38.8±0.5 10-24cm3
    Surface Tension: 61.4±3.0 dyne/cm
    Molar Volume: 269.4±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) =  0.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  568.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2E-012  (Modified Grain method)
    Subcooled liquid VP: 4.82E-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):  745.1
       log Kow used: 0.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29.745 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.88E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.305E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.94  (KowWin est)
  Log Kaw used:  -12.114  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.054
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.0247
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5775  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9221  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4337
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0979
 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):  6.43E-008 Pa (4.82E-010 mm Hg)
  Log Koa (Koawin est  ): 13.054
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  46.7 
       Octanol/air (Koa) model:  2.78 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 310.3421 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.815 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  3707
      Log Koc:  3.569 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.94 (estimated)

 Volatilization from Water:
    Henry LC:  1.88E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.986E+010  hours   (2.494E+009 days)
    Half-Life from Model Lake :  6.53E+011  hours   (2.721E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       0.000458        0.827        1000       
   Water     48              4.32e+003    1000       
   Soil      51.9            8.64e+003    1000       
   Sediment  0.103           3.89e+004    0          
     Persistence Time: 1.66e+003 hr

    Click to predict properties on the Chemicalize site


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