ChemSpider 2D Image | 2-{4-Oxo-4-[4-(2-pyridinyl)-1-piperazinyl]butyl}-1H-isoindole-1,3(2H)-dione | C21H22N4O3

2-{4-Oxo-4-[4-(2-pyridinyl)-1-piperazinyl]butyl}-1H-isoindole-1,3(2H)-dione

  • Molecular FormulaC21H22N4O3
  • Average mass378.424 Da
  • Monoisotopic mass378.169189 Da
  • ChemSpider ID2226557

More details:






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

1H-Isoindole-1,3(2H)-dione, 2-[4-oxo-4-[4-(2-pyridinyl)-1-piperazinyl]butyl]- [ACD/Index Name]
2-{4-Oxo-4-[4-(2-pyridinyl)-1-piperazinyl]butyl}-1H-isoindol-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-{4-Oxo-4-[4-(2-pyridinyl)-1-piperazinyl]butyl}-1H-isoindole-1,3(2H)-dione [ACD/IUPAC Name]
2-{4-Oxo-4-[4-(2-pyridinyl)-1-pipérazinyl]butyl}-1H-isoindole-1,3(2H)-dione [French] [ACD/IUPAC Name]
2-[4-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)butyl]isoindole-1,3-dione
2-[4-Oxo-4-(4-pyridin-2-yl-piperazin-1-yl)-butyl]-isoindole-1,3-dione
2-{4-oxo-4-[4-(pyridin-2-yl)piperazin-1-yl]butyl}-1H-isoindole-1,3(2H)-dione
701254-59-3 [RN]

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

MLS000064280 [DBID]
SMR000076356 [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: 618.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 91.7±3.0 kJ/mol
    Flash Point: 327.9±31.5 °C
    Index of Refraction: 1.626
    Molar Refractivity: 102.2±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.88
    ACD/LogD (pH 5.5): -0.17
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.61
    ACD/LogD (pH 7.4): 1.13
    ACD/BCF (pH 7.4): 2.35
    ACD/KOC (pH 7.4): 31.76
    Polar Surface Area: 74 Å2
    Polarizability: 40.5±0.5 10-24cm3
    Surface Tension: 61.1±3.0 dyne/cm
    Molar Volume: 288.9±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) =  2.34
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  619.42  (Adapted Stein & Brown method)
        Melting Pt (deg C):  268.38  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  4.86E-014  (Modified Grain method)
        Subcooled liquid VP: 2.29E-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):  41.41
           log Kow used: 2.34 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  7642.4 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Imides
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.58E-020  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  5.844E-016 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.34  (KowWin est)
      Log Kaw used:  -17.977  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  20.317
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.4177
       Biowin2 (Non-Linear Model)     :   0.0283
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.8397  (months      )
       Biowin4 (Primary Survey Model) :   3.2004  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.1125
       Biowin6 (MITI Non-Linear Model):   0.0036
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.3311
     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):  3.05E-009 Pa (2.29E-011 mm Hg)
      Log Koa (Koawin est  ): 20.317
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  983 
           Octanol/air (Koa) model:  5.09E+007 
       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 =  99.3997 E-12 cm3/molecule-sec
          Half-Life =     0.108 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.291 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    :  1866
          Log Koc:  3.271 
    
     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 = 1.105 (BCF = 12.73)
           log Kow used: 2.34 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.58E-020 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 4.415E+016  hours   (1.839E+015 days)
        Half-Life from Model Lake : 4.816E+017  hours   (2.007E+016 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.71  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     2.62  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       1.15e-008       2.58         1000       
       Water     16.8            1.44e+003    1000       
       Soil      83.1            2.88e+003    1000       
       Sediment  0.109           1.3e+004     0          
         Persistence Time: 2.23e+003 hr
    
    
    
    
                        

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