ChemSpider 2D Image | 1-(4-Fluorophenyl)-3-[4-(2-furoyl)-1-piperazinyl]-2,5-pyrrolidinedione | C19H18FN3O4

1-(4-Fluorophenyl)-3-[4-(2-furoyl)-1-piperazinyl]-2,5-pyrrolidinedione

  • Molecular FormulaC19H18FN3O4
  • Average mass371.362 Da
  • Monoisotopic mass371.128143 Da
  • ChemSpider ID2209753

More details:






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

1-(4-Fluorophenyl)-3-[4-(2-furoyl)-1-piperazinyl]-2,5-pyrrolidinedione [ACD/IUPAC Name]
1-(4-Fluorophényl)-3-[4-(2-furoyl)-1-pipérazinyl]-2,5-pyrrolidinedione [French] [ACD/IUPAC Name]
1-(4-Fluorophenyl)-3-[4-(2-furoyl)piperazin-1-yl]pyrrolidine-2,5-dione
1-(4-Fluorphenyl)-3-[4-(2-furoyl)-1-piperazinyl]-2,5-pyrrolidindion [German] [ACD/IUPAC Name]
2,5-Pyrrolidinedione, 1-(4-fluorophenyl)-3-[4-(2-furanylcarbonyl)-1-piperazinyl]- [ACD/Index Name]
1-(4-fluorophenyl)-3-[4-(2-furylcarbonyl)piperazinyl]azolidine-2,5-dione
1-(4-fluorophenyl)-3-[4-(furan-2-carbonyl)piperazin-1-yl]pyrrolidine-2,5-dione
1-(4-Fluoro-phenyl)-3-[4-(furan-2-carbonyl)-piperazin-1-yl]-pyrrolidine-2,5-dione
1-(4-fluorophenyl)-3-[4-(furan-2-ylcarbonyl)piperazin-1-yl]pyrrolidine-2,5-dione
354539-94-9 [RN]
More...

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 619.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 91.8±3.0 kJ/mol
    Flash Point: 328.2±31.5 °C
    Index of Refraction: 1.619
    Molar Refractivity: 92.3±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.53
    ACD/LogD (pH 5.5): 0.51
    ACD/BCF (pH 5.5): 1.44
    ACD/KOC (pH 5.5): 45.06
    ACD/LogD (pH 7.4): 0.52
    ACD/BCF (pH 7.4): 1.45
    ACD/KOC (pH 7.4): 45.47
    Polar Surface Area: 74 Å2
    Polarizability: 36.6±0.5 10-24cm3
    Surface Tension: 60.5±3.0 dyne/cm
    Molar Volume: 263.2±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) =  -0.71
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  578.33  (Adapted Stein & Brown method)
        Melting Pt (deg C):  249.19  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  9.89E-013  (Modified Grain method)
        Subcooled liquid VP: 2.7E-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):  912.6
           log Kow used: -0.71 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  12552 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 :   1.28E-016  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  5.296E-016 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -0.71  (KowWin est)
      Log Kaw used:  -14.281  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  13.571
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :  -0.2344
       Biowin2 (Non-Linear Model)     :   0.0000
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.6625  (recalcitrant)
       Biowin4 (Primary Survey Model) :   3.2428  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.1649
       Biowin6 (MITI Non-Linear Model):   0.0000
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -2.0353
     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):  3.6E-008 Pa (2.7E-010 mm Hg)
      Log Koa (Koawin est  ): 13.571
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  83.3 
           Octanol/air (Koa) model:  9.14 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  1 
           Mackay model           :  1 
           Octanol/air (Koa) model:  0.999 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 188.4219 E-12 cm3/molecule-sec
          Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.681 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Reaction With Nitrate Radicals May Be Important!
       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    :  2175
          Log Koc:  3.337 
    
     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: -0.71 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.28E-016 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 8.815E+012  hours   (3.673E+011 days)
        Half-Life from Model Lake : 9.616E+013  hours   (4.007E+012 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.85  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.76  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       6.37e-006       1.36         1000       
       Water     53.8            4.32e+003    1000       
       Soil      46.1            8.64e+003    1000       
       Sediment  0.106           3.89e+004    0          
         Persistence Time: 1.51e+003 hr
    
    
    
    
                        

    Click to predict properties on the Chemicalize site






    Advertisement