ChemSpider 2D Image | 2-{6-[4-(3-Chlorophenyl)-1-piperazinyl]hexyl}-1H-isoindole-1,3(2H)-dione | C24H28ClN3O2

2-{6-[4-(3-Chlorophenyl)-1-piperazinyl]hexyl}-1H-isoindole-1,3(2H)-dione

  • Molecular FormulaC24H28ClN3O2
  • Average mass425.951 Da
  • Monoisotopic mass425.187012 Da
  • ChemSpider ID2606803

More details:






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

1H-Isoindole-1,3(2H)-dione, 2-[6-[4-(3-chlorophenyl)-1-piperazinyl]hexyl]- [ACD/Index Name]
2-{6-[4-(3-Chlorophenyl)-1-piperazinyl]hexyl}-1H-isoindole-1,3(2H)-dione [ACD/IUPAC Name]
2-{6-[4-(3-Chlorophényl)-1-pipérazinyl]hexyl}-1H-isoindole-1,3(2H)-dione [French] [ACD/IUPAC Name]
2-{6-[4-(3-Chlorphenyl)-1-piperazinyl]hexyl}-1H-isoindol-1,3(2H)-dion [German] [ACD/IUPAC Name]

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

EU-0001038 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 582.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.1±3.0 kJ/mol
Flash Point: 306.2±30.1 °C
Index of Refraction: 1.598
Molar Refractivity: 118.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.68
ACD/LogD (pH 5.5): 2.92
ACD/BCF (pH 5.5): 32.35
ACD/KOC (pH 5.5): 113.08
ACD/LogD (pH 7.4): 4.55
ACD/BCF (pH 7.4): 1377.23
ACD/KOC (pH 7.4): 4814.67
Polar Surface Area: 44 Å2
Polarizability: 47.0±0.5 10-24cm3
Surface Tension: 50.3±3.0 dyne/cm
Molar Volume: 346.9±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) =  5.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  614.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  266.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.83E-014  (Modified Grain method)
    Subcooled liquid VP: 3.03E-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):  0.03982
       log Kow used: 5.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.41009 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 :   2.32E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.613E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.53  (KowWin est)
  Log Kaw used:  -12.023  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.553
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0482
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5416  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4918  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2774
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8035
 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):  4.04E-009 Pa (3.03E-011 mm Hg)
  Log Koa (Koawin est  ): 17.553
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  743 
       Octanol/air (Koa) model:  8.77E+004 
   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 = 248.6273 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.516 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    :  3.025E+004
      Log Koc:  4.481 

 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 = 3.560 (BCF = 3627)
       log Kow used: 5.53 (estimated)

 Volatilization from Water:
    Henry LC:  2.32E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.208E+010  hours   (2.17E+009 days)
    Half-Life from Model Lake : 5.682E+011  hours   (2.367E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              88.65  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.90  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       0.00123         1.03         1000       
   Water     2.06            4.32e+003    1000       
   Soil      67.9            8.64e+003    1000       
   Sediment  30              3.89e+004    0          
     Persistence Time: 1.02e+004 hr




                    

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