ChemSpider 2D Image | 3-[4-(4-Chlorophenyl)-1-piperazinyl]-1-(1-naphthyl)-2,5-pyrrolidinedione | C24H22ClN3O2

3-[4-(4-Chlorophenyl)-1-piperazinyl]-1-(1-naphthyl)-2,5-pyrrolidinedione

  • Molecular FormulaC24H22ClN3O2
  • Average mass419.903 Da
  • Monoisotopic mass419.140045 Da
  • ChemSpider ID2111172

More details:

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

2,5-Pyrrolidinedione, 3-[4-(4-chlorophenyl)-1-piperazinyl]-1-(1-naphthalenyl)- [ACD/Index Name]
3-[4-(4-Chlorophenyl)-1-piperazinyl]-1-(1-naphthyl)-2,5-pyrrolidinedione [ACD/IUPAC Name]
3-[4-(4-Chlorophényl)-1-pipérazinyl]-1-(1-naphtyl)-2,5-pyrrolidinedione [French] [ACD/IUPAC Name]
3-[4-(4-Chlorophenyl)piperazin-1-yl]-1-(1-naphthyl)pyrrolidine-2,5-dione
3-[4-(4-Chloro-phenyl)-piperazin-1-yl]-1-naphthalen-1-yl-pyrrolidine-2,5-dione
3-[4-(4-Chlorphenyl)-1-piperazinyl]-1-(1-naphthyl)-2,5-pyrrolidindion [German] [ACD/IUPAC Name]
299408-94-9 [RN]
3-[4-(4-chlorophenyl)piperazin-1-yl]-1-(naphthalen-1-yl)pyrrolidine-2,5-dione
3-[4-(4-chlorophenyl)piperazin-1-yl]-1-naphthalen-1-ylpyrrolidine-2,5-dione

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

BAS 00345466 [DBID]
CBDivE_010503 [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: 677.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 99.5±3.0 kJ/mol
    Flash Point: 363.6±31.5 °C
    Index of Refraction: 1.684
    Molar Refractivity: 117.5±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.79
    ACD/LogD (pH 5.5): 3.86
    ACD/BCF (pH 5.5): 428.16
    ACD/KOC (pH 5.5): 2187.20
    ACD/LogD (pH 7.4): 4.16
    ACD/BCF (pH 7.4): 844.76
    ACD/KOC (pH 7.4): 4315.28
    Polar Surface Area: 44 Å2
    Polarizability: 46.6±0.5 10-24cm3
    Surface Tension: 62.0±3.0 dyne/cm
    Molar Volume: 309.4±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) =  3.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  638.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  277.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.23E-014  (Modified Grain method)
    Subcooled liquid VP: 7.41E-012 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):  4.029
       log Kow used: 3.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.098 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 :   6.36E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.687E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.23  (KowWin est)
  Log Kaw used:  -11.585  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.815
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0453
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5550  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5006  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4991
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.3262
 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):  9.88E-010 Pa (7.41E-012 mm Hg)
  Log Koa (Koawin est  ): 14.815
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.04E+003 
       Octanol/air (Koa) model:  160 
   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 = 324.5968 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.725 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    :  2.364E+005
      Log Koc:  5.374 

 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 = 1.786 (BCF = 61.06)
       log Kow used: 3.23 (estimated)

 Volatilization from Water:
    Henry LC:  6.36E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.886E+010  hours   (7.86E+008 days)
    Half-Life from Model Lake : 2.058E+011  hours   (8.575E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               8.20  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     8.05  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       0.00696         0.791        1000       
   Water     7.75            4.32e+003    1000       
   Soil      91.8            8.64e+003    1000       
   Sediment  0.4             3.89e+004    0          
     Persistence Time: 4.44e+003 hr

    Click to predict properties on the Chemicalize site


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