ChemSpider 2D Image | 2-{4-[4-(4-Nitrophenyl)-1-piperazinyl]-4-oxobutyl}-1H-benzo[de]isoquinoline-1,3(2H)-dione | C26H24N4O5

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

  • Molecular FormulaC26H24N4O5
  • Average mass472.493 Da
  • Monoisotopic mass472.174683 Da
  • ChemSpider ID2187741

More details:

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

1H-Benz[de]isoquinoline-1,3(2H)-dione, 2-[4-[4-(4-nitrophenyl)-1-piperazinyl]-4-oxobutyl]- [ACD/Index Name]
2-{4-[4-(4-Nitrophenyl)-1-piperazinyl]-4-oxobutyl}-1H-benzo[de]isochinolin-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-{4-[4-(4-Nitrophényl)-1-pipérazinyl]-4-oxobutyl}-1H-benzo[de]isoquinoléine-1,3(2H)-dione [French] [ACD/IUPAC Name]
2-{4-[4-(4-Nitrophenyl)-1-piperazinyl]-4-oxobutyl}-1H-benzo[de]isoquinoline-1,3(2H)-dione [ACD/IUPAC Name]
2-{4-[4-(4-nitrophenyl)piperazin-1-yl]-4-oxobutyl}-1H-benzo[de]isoquinoline-1,3(2H)-dione
112632-96-9 [RN]
2-(4-(4-(4-nitrophenyl)piperazin-1-yl)-4-oxobutyl)-1H-benzo[de]isoquinoline-1,3(2H)-dione
2-[4-[4-(4-nitrophenyl)piperazin-1-yl]-4-oxobutyl]benzo[de]isoquinoline-1,3-dione
2-{4-[4-(4-Nitro-phenyl)-piperazin-1-yl]-4-oxo-butyl}-benzo[de]isoquinoline-1,3-dione
3-{4-[4-(4-nitrophenyl)piperazin-1-yl]-4-oxobutyl}-3-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione
More...

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

EU-0078853 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 744.0±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.5 mmHg at 25°C
    Enthalpy of Vaporization: 108.5±3.0 kJ/mol
    Flash Point: 403.7±32.9 °C
    Index of Refraction: 1.676
    Molar Refractivity: 128.5±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.87
    ACD/LogD (pH 5.5): 3.34
    ACD/BCF (pH 5.5): 204.52
    ACD/KOC (pH 5.5): 1569.04
    ACD/LogD (pH 7.4): 3.34
    ACD/BCF (pH 7.4): 204.53
    ACD/KOC (pH 7.4): 1569.10
    Polar Surface Area: 107 Å2
    Polarizability: 51.0±0.5 10-24cm3
    Surface Tension: 66.1±3.0 dyne/cm
    Molar Volume: 341.6±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) =  3.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  740.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  324.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.53E-018  (Modified Grain method)
    Subcooled liquid VP: 1.35E-014 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):  0.04211
       log Kow used: 3.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.062 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.59E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.164E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.40  (KowWin est)
  Log Kaw used:  -18.508  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.908
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2224
   Biowin2 (Non-Linear Model)     :   0.0032
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6764  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9751  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5300
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3771
 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):  1.8E-012 Pa (1.35E-014 mm Hg)
  Log Koa (Koawin est  ): 21.908
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.67E+006 
       Octanol/air (Koa) model:  1.99E+009 
   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 =  97.4565 E-12 cm3/molecule-sec
      Half-Life =     0.110 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.317 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    :  2.44E+004
      Log Koc:  4.387 

 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 = 1.920 (BCF = 83.24)
       log Kow used: 3.40 (estimated)

 Volatilization from Water:
    Henry LC:  7.59E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.677E+017  hours   (6.987E+015 days)
    Half-Life from Model Lake : 1.829E+018  hours   (7.622E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              10.95  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.78  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       2.45e-006       2.64         1000       
   Water     5.07            4.32e+003    1000       
   Soil      94.5            8.64e+003    1000       
   Sediment  0.417           3.89e+004    0          
     Persistence Time: 7.42e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement