ChemSpider 2D Image | 2-{2-[4-(3-Chlorophenyl)-1-piperazinyl]-2-oxoethyl}-1H-benzo[de]isoquinoline-1,3(2H)-dione | C24H20ClN3O3

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

  • Molecular FormulaC24H20ClN3O3
  • Average mass433.887 Da
  • Monoisotopic mass433.119324 Da
  • ChemSpider ID2215030

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-chlorophenyl)-1-piperazinyl]-2-oxoethyl]- [ACD/Index Name]
2-{2-[4-(3-Chlorophényl)-1-pipérazinyl]-2-oxoéthyl}-1H-benzo[de]isoquinoléine-1,3(2H)-dione [French] [ACD/IUPAC Name]
2-{2-[4-(3-Chlorophenyl)-1-piperazinyl]-2-oxoethyl}-1H-benzo[de]isoquinoline-1,3(2H)-dione [ACD/IUPAC Name]
2-{2-[4-(3-Chlorphenyl)-1-piperazinyl]-2-oxoethyl}-1H-benzo[de]isochinolin-1,3(2H)-dion [German] [ACD/IUPAC Name]
112632-96-9 [RN]
2-{2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl}-1H-benzo[de]isoquinoline-1,3(2H)-dione
2-{2-[4-(3-Chloro-phenyl)-piperazin-1-yl]-2-oxo-ethyl}-benzo[de]isoquinoline-1,3-dione

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 681.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 100.0±3.0 kJ/mol
Flash Point: 365.8±31.5 °C
Index of Refraction: 1.687
Molar Refractivity: 117.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.99
ACD/LogD (pH 5.5): 3.25
ACD/BCF (pH 5.5): 173.82
ACD/KOC (pH 5.5): 1396.46
ACD/LogD (pH 7.4): 3.25
ACD/BCF (pH 7.4): 173.86
ACD/KOC (pH 7.4): 1396.85
Polar Surface Area: 61 Å2
Polarizability: 46.6±0.5 10-24cm3
Surface Tension: 64.2±3.0 dyne/cm
Molar Volume: 308.7±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) =  3.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  680.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  296.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.22E-016  (Modified Grain method)
    Subcooled liquid VP: 5.59E-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):  0.2461
       log Kow used: 3.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0499 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.61E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.211E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.25  (KowWin est)
  Log Kaw used:  -15.182  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.432
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3634
   Biowin2 (Non-Linear Model)     :   0.0090
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7247  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9738  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3202
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6173
 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):  7.45E-011 Pa (5.59E-013 mm Hg)
  Log Koa (Koawin est  ): 18.432
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.03E+004 
       Octanol/air (Koa) model:  6.64E+005 
   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 = 175.0555 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.733 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    :  1.007E+004
      Log Koc:  4.003 

 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 = 1.801 (BCF = 63.19)
       log Kow used: 3.25 (estimated)

 Volatilization from Water:
    Henry LC:  1.61E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.575E+013  hours   (3.156E+012 days)
    Half-Life from Model Lake : 8.264E+014  hours   (3.443E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               8.47  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.33  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       0.000108        1.47         1000       
   Water     5.59            4.32e+003    1000       
   Soil      94.1            8.64e+003    1000       
   Sediment  0.304           3.89e+004    0          
     Persistence Time: 7.1e+003 hr

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