ChemSpider 2D Image | 2-{2-[4-(3-Pyridinylcarbonyl)-1-piperazinyl]ethyl}-1H-benzo[de]isoquinoline-1,3(2H)-dione | C24H22N4O3

2-{2-[4-(3-Pyridinylcarbonyl)-1-piperazinyl]ethyl}-1H-benzo[de]isoquinoline-1,3(2H)-dione

  • Molecular FormulaC24H22N4O3
  • Average mass414.457 Da
  • Monoisotopic mass414.169189 Da
  • ChemSpider ID2374846

More details:

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

1H-Benz[de]isoquinoline-1,3(2H)-dione, 2-[2-[4-(3-pyridinylcarbonyl)-1-piperazinyl]ethyl]- [ACD/Index Name]
2-{2-[4-(3-Pyridinylcarbonyl)-1-piperazinyl]ethyl}-1H-benzo[de]isochinolin-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-{2-[4-(3-Pyridinylcarbonyl)-1-pipérazinyl]éthyl}-1H-benzo[de]isoquinoléine-1,3(2H)-dione [French] [ACD/IUPAC Name]
2-{2-[4-(3-Pyridinylcarbonyl)-1-piperazinyl]ethyl}-1H-benzo[de]isoquinoline-1,3(2H)-dione [ACD/IUPAC Name]
112632-96-9 [RN]
2-(2-(4-nicotinoylpiperazin-1-yl)ethyl)-1H-benzo[de]isoquinoline-1,3(2H)-dione
2-[2-[4-(pyridine-3-carbonyl)piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione
2-{2-[4-(pyridin-3-ylcarbonyl)piperazin-1-yl]ethyl}-1H-benzo[de]isoquinoline-1,3(2H)-dione
2-{2-[4-(Pyridine-3-carbonyl)-piperazin-1-yl]-ethyl}-benzo[de]isoquinoline-1,3-dione
3-{2-[4-(pyridine-3-carbonyl)piperazin-1-yl]ethyl}-3-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene-2,4-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00873229 [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: 651.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 96.0±3.0 kJ/mol
    Flash Point: 348.0±31.5 °C
    Index of Refraction: 1.675
    Molar Refractivity: 116.1±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.46
    ACD/LogD (pH 5.5): 0.98
    ACD/BCF (pH 5.5): 2.10
    ACD/KOC (pH 5.5): 35.15
    ACD/LogD (pH 7.4): 1.75
    ACD/BCF (pH 7.4): 12.30
    ACD/KOC (pH 7.4): 206.13
    Polar Surface Area: 74 Å2
    Polarizability: 46.0±0.5 10-24cm3
    Surface Tension: 63.4±3.0 dyne/cm
    Molar Volume: 309.1±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) =  0.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  678.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  296.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.91E-016  (Modified Grain method)
    Subcooled liquid VP: 6.18E-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):  27.74
       log Kow used: 0.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  700.71 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 :   1.60E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.162E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.99  (KowWin est)
  Log Kaw used:  -20.184  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.174
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4005
   Biowin2 (Non-Linear Model)     :   0.0172
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7601  (months      )
   Biowin4 (Primary Survey Model) :   3.1485  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2527
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5480
 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):  8.24E-011 Pa (6.18E-013 mm Hg)
  Log Koa (Koawin est  ): 21.174
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.64E+004 
       Octanol/air (Koa) model:  3.66E+008 
   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 = 150.8194 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.851 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.99 (estimated)

 Volatilization from Water:
    Henry LC:  1.6E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  7.45E+018  hours   (3.104E+017 days)
    Half-Life from Model Lake : 8.127E+019  hours   (3.386E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       5.39e-009       1.7          1000       
   Water     43.4            1.44e+003    1000       
   Soil      56.6            2.88e+003    1000       
   Sediment  0.0926          1.3e+004     0          
     Persistence Time: 1.28e+003 hr

    Click to predict properties on the Chemicalize site


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