ChemSpider 2D Image | 3-[4-(1-Azepanylcarbonyl)-1-piperidinyl]-1-(4-fluorophenyl)-2,5-pyrrolidinedione | C22H28FN3O3

3-[4-(1-Azepanylcarbonyl)-1-piperidinyl]-1-(4-fluorophenyl)-2,5-pyrrolidinedione

  • Molecular FormulaC22H28FN3O3
  • Average mass401.474 Da
  • Monoisotopic mass401.211456 Da
  • ChemSpider ID2252212

More details:

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

2,5-Pyrrolidinedione, 1-(4-fluorophenyl)-3-[4-[(hexahydro-1H-azepin-1-yl)carbonyl]-1-piperidinyl]- [ACD/Index Name]
3-[4-(1-Azepanylcarbonyl)-1-piperidinyl]-1-(4-fluorophenyl)-2,5-pyrrolidinedione [ACD/IUPAC Name]
3-[4-(1-Azépanylcarbonyl)-1-pipéridinyl]-1-(4-fluorophényl)-2,5-pyrrolidinedione [French] [ACD/IUPAC Name]
3-[4-(1-Azepanylcarbonyl)-1-piperidinyl]-1-(4-fluorphenyl)-2,5-pyrrolidindion [German] [ACD/IUPAC Name]
1H-azepine, 1-[[1-[1-(4-fluorophenyl)-2,5-dioxo-3-pyrrolidinyl]-4-piperidinyl]carbonyl]hexahydro-
3-[4-(azaperhydroepinylcarbonyl)piperidyl]-1-(4-fluorophenyl)azolidine-2,5-dione
3-[4-(azepan-1-ylcarbonyl)piperidin-1-yl]-1-(4-fluorophenyl)pyrrolidine-2,5-dione
3-[4-(azepane-1-carbonyl)piperidin-1-yl]-1-(4-fluorophenyl)pyrrolidine-2,5-dione
3-[4-(Azepane-1-carbonyl)-piperidin-1-yl]-1-(4-fluoro-phenyl)-pyrrolidine-2,5-dione
727682-85-1 [RN]

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

A3789/0160864 [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: 640.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 94.6±3.0 kJ/mol
    Flash Point: 341.1±31.5 °C
    Index of Refraction: 1.583
    Molar Refractivity: 105.2±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.76
    ACD/LogD (pH 5.5): 1.43
    ACD/BCF (pH 5.5): 6.46
    ACD/KOC (pH 5.5): 116.71
    ACD/LogD (pH 7.4): 1.62
    ACD/BCF (pH 7.4): 9.98
    ACD/KOC (pH 7.4): 180.21
    Polar Surface Area: 61 Å2
    Polarizability: 41.7±0.5 10-24cm3
    Surface Tension: 54.1±3.0 dyne/cm
    Molar Volume: 314.9±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) =  1.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  601.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.78E-013  (Modified Grain method)
    Subcooled liquid VP: 6.63E-011 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):  103.2
       log Kow used: 1.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2248.1 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 :   1.56E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.112E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.71  (KowWin est)
  Log Kaw used:  -13.195  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.905
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2487
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5960  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1994  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1483
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4296
 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):  8.84E-009 Pa (6.63E-011 mm Hg)
  Log Koa (Koawin est  ): 14.905
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  339 
       Octanol/air (Koa) model:  197 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 168.3167 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.763 Hrs
   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    :  1.173E+005
      Log Koc:  5.069 

 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 = 0.619 (BCF = 4.161)
       log Kow used: 1.71 (estimated)

 Volatilization from Water:
    Henry LC:  1.56E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  7.52E+011  hours   (3.133E+010 days)
    Half-Life from Model Lake : 8.204E+012  hours   (3.418E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.05  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.96  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       0.000213        1.53         1000       
   Water     31.6            4.32e+003    1000       
   Soil      68.3            8.64e+003    1000       
   Sediment  0.0956          3.89e+004    0          
     Persistence Time: 2.36e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement