ChemSpider 2D Image | 2-[2-(4-Benzoyl-piperazin-1-yl)-ethyl]-benzo[de]isoquinoline-1,3-dione | C25H23N3O3

2-[2-(4-Benzoyl-piperazin-1-yl)-ethyl]-benzo[de]isoquinoline-1,3-dione

  • Molecular FormulaC25H23N3O3
  • Average mass413.468 Da
  • Monoisotopic mass413.173950 Da
  • ChemSpider ID2145168

More details:

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

1H-Benz[de]isoquinoline-1,3(2H)-dione, 2-[2-(4-benzoyl-1-piperazinyl)ethyl]- [ACD/Index Name]
2-[2-(4-Benzoyl-1-piperazinyl)ethyl]-1H-benzo[de]isochinolin-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-[2-(4-Benzoyl-1-pipérazinyl)éthyl]-1H-benzo[de]isoquinoléine-1,3(2H)-dione [French] [ACD/IUPAC Name]
2-[2-(4-Benzoyl-1-piperazinyl)ethyl]-1H-benzo[de]isoquinoline-1,3(2H)-dione [ACD/IUPAC Name]
2-[2-(4-Benzoylpiperazin-1-yl)ethyl]-1H-benzo[de]isoquinoline-1,3(2H)-dione
2-[2-(4-Benzoyl-piperazin-1-yl)-ethyl]-benzo[de]isoquinoline-1,3-dione
112632-96-9 [RN]
2-(2-(4-benzoylpiperazin-1-yl)ethyl)-1H-benzo[de]isoquinoline-1,3(2H)-dione
2-[2-(4-benzoylpiperazin-1-yl)ethyl]benzo[de]isoquinoline-1,3-dione
2-{2-[4-(phenylcarbonyl)piperazin-1-yl]ethyl}-1H-benzo[de]isoquinoline-1,3(2H)-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AF-399/12154214 [DBID]
BAS 01057506 [DBID]
BIM-0034041.P001 [DBID]
CBMicro_033936 [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: 633.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 93.6±3.0 kJ/mol
    Flash Point: 289.2±22.5 °C
    Index of Refraction: 1.670
    Molar Refractivity: 118.0±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.63
    ACD/LogD (pH 5.5): 2.05
    ACD/BCF (pH 5.5): 14.77
    ACD/KOC (pH 5.5): 153.88
    ACD/LogD (pH 7.4): 2.71
    ACD/BCF (pH 7.4): 66.59
    ACD/KOC (pH 7.4): 693.65
    Polar Surface Area: 61 Å2
    Polarizability: 46.8±0.5 10-24cm3
    Surface Tension: 59.3±3.0 dyne/cm
    Molar Volume: 315.9±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) =  2.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  673.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  293.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.87E-016  (Modified Grain method)
    Subcooled liquid VP: 8.63E-013 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):  2.719
       log Kow used: 2.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.8291 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 :   1.22E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.775E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.18  (KowWin est)
  Log Kaw used:  -17.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.482
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6837
   Biowin2 (Non-Linear Model)     :   0.3554
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9984  (months      )
   Biowin4 (Primary Survey Model) :   3.1735  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2080
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0663
 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):  1.15E-010 Pa (8.63E-013 mm Hg)
  Log Koa (Koawin est  ): 19.482
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.61E+004 
       Octanol/air (Koa) model:  7.45E+006 
   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 = 152.2596 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.843 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    :  3.339E+005
      Log Koc:  5.524 

 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 = 0.975 (BCF = 9.445)
       log Kow used: 2.18 (estimated)

 Volatilization from Water:
    Henry LC:  1.22E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.758E+015  hours   (4.066E+014 days)
    Half-Life from Model Lake : 1.065E+017  hours   (4.436E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.45  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.35  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       1.8e-006        1.69         1000       
   Water     19.5            1.44e+003    1000       
   Soil      80.4            2.88e+003    1000       
   Sediment  0.0979          1.3e+004     0          
     Persistence Time: 2.07e+003 hr

    Click to predict properties on the Chemicalize site


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