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

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

  • Molecular FormulaC26H25N3O4
  • Average mass443.494 Da
  • Monoisotopic mass443.184509 Da
  • ChemSpider ID2219824

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

1H-Benz[de]isoquinoline-1,3(2H)-dione, 2-[3-[4-(2-methoxyphenyl)-1-piperazinyl]-3-oxopropyl]- [ACD/Index Name]
2-{3-[4-(2-Methoxyphenyl)-1-piperazinyl]-3-oxopropyl}-1H-benzo[de]isochinolin-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-{3-[4-(2-Méthoxyphényl)-1-pipérazinyl]-3-oxopropyl}-1H-benzo[de]isoquinoléine-1,3(2H)-dione [French] [ACD/IUPAC Name]
2-{3-[4-(2-Methoxyphenyl)-1-piperazinyl]-3-oxopropyl}-1H-benzo[de]isoquinoline-1,3(2H)-dione [ACD/IUPAC Name]
112632-96-9 [RN]
2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]benzo[de]isoquinoline-1,3-dione
2-{3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl}-1H-benzo[de]isoquinoline-1,3(2H)-dione
2-{3-[4-(2-Methoxy-phenyl)-piperazin-1-yl]-3-oxo-propyl}-benzo[de]isoquinoline-1,3-dione
609792-21-4 [RN]
AC1MH5SY
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AF-399/41945632 [DBID]
ZINC08440954 [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: 688.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 100.9±3.0 kJ/mol
    Flash Point: 370.0±31.5 °C
    Index of Refraction: 1.657
    Molar Refractivity: 124.0±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.22
    ACD/LogD (pH 5.5): 3.25
    ACD/BCF (pH 5.5): 174.64
    ACD/KOC (pH 5.5): 1400.46
    ACD/LogD (pH 7.4): 3.25
    ACD/BCF (pH 7.4): 175.01
    ACD/KOC (pH 7.4): 1403.42
    Polar Surface Area: 70 Å2
    Polarizability: 49.2±0.5 10-24cm3
    Surface Tension: 59.2±3.0 dyne/cm
    Molar Volume: 337.2±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) =  3.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  696.93  (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):  0.247
       log Kow used: 3.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4084 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.58E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.544E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.18  (KowWin est)
  Log Kaw used:  -17.455  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.635
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6732
   Biowin2 (Non-Linear Model)     :   0.3607
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8519  (months      )
   Biowin4 (Primary Survey Model) :   3.2024  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1099
   Biowin6 (MITI Non-Linear Model):   0.0028
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0906
 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  ): 20.635
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.11E+005 
       Octanol/air (Koa) model:  1.06E+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 = 212.4848 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.604 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    :  8335
      Log Koc:  3.921 

 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 = 1.745 (BCF = 55.57)
       log Kow used: 3.18 (estimated)

 Volatilization from Water:
    Henry LC:  8.58E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.437E+016  hours   (5.988E+014 days)
    Half-Life from Model Lake : 1.568E+017  hours   (6.532E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               7.55  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.41  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       4.39e-006       1.21         1000       
   Water     9.99            1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  0.386           1.3e+004     0          
     Persistence Time: 2.75e+003 hr

    Click to predict properties on the Chemicalize site


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