ChemSpider 2D Image | 2-(2-Piperazin-1-yl-ethyl)-benzo[de]isoquinoline-1,3-dione | C18H19N3O2

2-(2-Piperazin-1-yl-ethyl)-benzo[de]isoquinoline-1,3-dione

  • Molecular FormulaC18H19N3O2
  • Average mass309.362 Da
  • Monoisotopic mass309.147736 Da
  • ChemSpider ID2050437

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

1H-Benz[de]isoquinoline-1,3(2H)-dione, 2-[2-(1-piperazinyl)ethyl]- [ACD/Index Name]
2-(2-Piperazin-1-yl-ethyl)-benzo[de]isoquinoline-1,3-dione
2-[2-(1-Piperazinyl)ethyl]-1H-benzo[de]isochinolin-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-[2-(1-Pipérazinyl)éthyl]-1H-benzo[de]isoquinoléine-1,3(2H)-dione [French] [ACD/IUPAC Name]
2-[2-(1-Piperazinyl)ethyl]-1H-benzo[de]isoquinoline-1,3(2H)-dione [ACD/IUPAC Name]
"2-(2-piperazin-1-ylethyl)-1H-benzo[de]isoquinoline-1,3(2H)-dione"
112632-96-9 [RN]
2-(2-(piperazin-1-yl)ethyl)-1H-benzo[de]isoquinoline-1,3(2H)-dione
2-(2-piperazin-1-ylethyl)-1H-benzo[de]isoquinoline-1,3(2H)-dione
2-(2-Piperazin-1-ylethyl)-1H-benzo-[de]isoquinoline-1,3(2H)-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01259205 [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: 518.4±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.1±3.0 kJ/mol
    Flash Point: 267.3±25.9 °C
    Index of Refraction: 1.643
    Molar Refractivity: 88.2±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.10
    ACD/LogD (pH 5.5): -1.30
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.14
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.88
    Polar Surface Area: 53 Å2
    Polarizability: 35.0±0.5 10-24cm3
    Surface Tension: 53.5±3.0 dyne/cm
    Molar Volume: 243.8±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) =  1.27
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  553.18  (Adapted Stein & Brown method)
        Melting Pt (deg C):  237.44  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  6.14E-012  (Modified Grain method)
        Subcooled liquid VP: 1.21E-009 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):  68.51
           log Kow used: 1.27 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  4389.5 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 :   1.91E-016  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  3.648E-014 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.27  (KowWin est)
      Log Kaw used:  -14.107  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  15.377
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.5488
       Biowin2 (Non-Linear Model)     :   0.0760
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.2851  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.1567  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.0327
       Biowin6 (MITI Non-Linear Model):   0.0067
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.0621
     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):  1.61E-007 Pa (1.21E-009 mm Hg)
      Log Koa (Koawin est  ): 15.377
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  18.6 
           Octanol/air (Koa) model:  585 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.999 
           Mackay model           :  0.999 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 210.4298 E-12 cm3/molecule-sec
          Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.610 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  2898
          Log Koc:  3.462 
    
     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 = 0.281 (BCF = 1.912)
           log Kow used: 1.27 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.91E-016 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 5.392E+012  hours   (2.247E+011 days)
        Half-Life from Model Lake : 5.882E+013  hours   (2.451E+012 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.92  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.83  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       2.72e-006       1.22         1000       
       Water     37              900          1000       
       Soil      62.9            1.8e+003     1000       
       Sediment  0.0842          8.1e+003     0          
         Persistence Time: 1.12e+003 hr
    
    
    
    
                        

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