ChemSpider 2D Image | 2-{2-[4-(Phenoxyacetyl)-1-piperazinyl]ethyl}-1H-benzo[de]isoquinoline-1,3(2H)-dione | C26H25N3O4

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

  • Molecular FormulaC26H25N3O4
  • Average mass443.494 Da
  • Monoisotopic mass443.184509 Da
  • ChemSpider ID2200884

More details:






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

1H-Benz[de]isoquinoline-1,3(2H)-dione, 2-[2-[4-(2-phenoxyacetyl)-1-piperazinyl]ethyl]- [ACD/Index Name]
2-{2-[4-(2-Phénoxyacétyl)-1-pipérazinyl]éthyl}-1H-benzo[de]isoquinoléine-1,3(2H)-dione [French] [ACD/IUPAC Name]
2-{2-[4-(Phenoxyacetyl)-1-piperazinyl]ethyl}-1H-benzo[de]isochinolin-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-{2-[4-(Phenoxyacetyl)-1-piperazinyl]ethyl}-1H-benzo[de]isoquinoline-1,3(2H)-dione [ACD/IUPAC Name]
112632-96-9 [RN]
2-[2-[4-(2-phenoxyacetyl)piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione
2-{2-[4-(2-Phenoxy-acetyl)-piperazin-1-yl]-ethyl}-benzo[de]isoquinoline-1,3-dione
2-{2-[4-(phenoxyacetyl)piperazin-1-yl]ethyl}-1H-benzo[de]isoquinoline-1,3(2H)-dione
C26H25N3O4

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

Density: 1.3±0.1 g/cm3
Boiling Point: 680.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 99.8±3.0 kJ/mol
Flash Point: 365.1±31.5 °C
Index of Refraction: 1.653
Molar Refractivity: 123.9±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.24
ACD/LogD (pH 5.5): 2.48
ACD/BCF (pH 5.5): 36.90
ACD/KOC (pH 5.5): 359.25
ACD/LogD (pH 7.4): 2.86
ACD/BCF (pH 7.4): 86.92
ACD/KOC (pH 7.4): 846.22
Polar Surface Area: 70 Å2
Polarizability: 49.1±0.5 10-24cm3
Surface Tension: 58.7±3.0 dyne/cm
Molar Volume: 338.5±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) =  2.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  696.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  304.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.5E-016  (Modified Grain method)
    Subcooled liquid VP: 2.02E-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):  1.668
       log Kow used: 2.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.7067 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 :   1.89E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.248E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.20  (KowWin est)
  Log Kaw used:  -18.112  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.312
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8013
   Biowin2 (Non-Linear Model)     :   0.7732
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8740  (months      )
   Biowin4 (Primary Survey Model) :   3.2073  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0527
   Biowin6 (MITI Non-Linear Model):   0.0047
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8623
 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):  2.69E-011 Pa (2.02E-013 mm Hg)
  Log Koa (Koawin est  ): 20.312
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.11E+005 
       Octanol/air (Koa) model:  5.04E+007 
   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 = 176.2592 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.728 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    :  3.909E+004
      Log Koc:  4.592 

 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 = 0.997 (BCF = 9.926)
       log Kow used: 2.20 (estimated)

 Volatilization from Water:
    Henry LC:  1.89E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.524E+016  hours   (2.718E+015 days)
    Half-Life from Model Lake : 7.117E+017  hours   (2.965E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               2.48  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.38  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       1.27e-006       1.46         1000       
   Water     19.2            1.44e+003    1000       
   Soil      80.7            2.88e+003    1000       
   Sediment  0.099           1.3e+004     0          
     Persistence Time: 2.09e+003 hr




                    

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