ChemSpider 2D Image | 2-[6-(4-Morpholinyl)-1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl]ethyl 3-nitrobenzoate | C25H21N3O7

2-[6-(4-Morpholinyl)-1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl]ethyl 3-nitrobenzoate

  • Molecular FormulaC25H21N3O7
  • Average mass475.450 Da
  • Monoisotopic mass475.137939 Da
  • ChemSpider ID3328294

More details:






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

1H-Benz[de]isoquinoline-1,3(2H)-dione, 6-(4-morpholinyl)-2-[2-[(3-nitrobenzoyl)oxy]ethyl]- [ACD/Index Name]
2-[6-(4-Morpholinyl)-1,3-dioxo-1H-benzo[de]isochinolin-2(3H)-yl]ethyl-3-nitrobenzoat [German] [ACD/IUPAC Name]
2-[6-(4-Morpholinyl)-1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl]ethyl 3-nitrobenzoate [ACD/IUPAC Name]
3-Nitrobenzoate de 2-[6-(4-morpholinyl)-1,3-dioxo-1H-benzo[de]isoquinoléin-2(3H)-yl]éthyle [French] [ACD/IUPAC Name]
2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl 3-nitrobenzoate
2-(6-morpholino-1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)ethyl 3-nitrobenzoate
2-[8-(morpholin-4-yl)-2,4-dioxo-3-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-3-yl]ethyl 3-nitrobenzoate
361159-14-0 [RN]

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

ChemDiv1_000666 [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: 718.8±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 105.0±3.0 kJ/mol
    Flash Point: 388.5±32.9 °C
    Index of Refraction: 1.674
    Molar Refractivity: 124.5±0.3 cm3
    #H bond acceptors: 10
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 2.24
    ACD/LogD (pH 5.5): 3.03
    ACD/BCF (pH 5.5): 117.33
    ACD/KOC (pH 5.5): 1053.98
    ACD/LogD (pH 7.4): 3.03
    ACD/BCF (pH 7.4): 117.38
    ACD/KOC (pH 7.4): 1054.45
    Polar Surface Area: 122 Å2
    Polarizability: 49.4±0.5 10-24cm3
    Surface Tension: 66.3±3.0 dyne/cm
    Molar Volume: 331.7±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) =  3.30
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  715.21  (Adapted Stein & Brown method)
        Melting Pt (deg C):  313.13  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  3.79E-017  (Modified Grain method)
        Subcooled liquid VP: 6.53E-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):  0.04947
           log Kow used: 3.30 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1.4459 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Esters
           Imides
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   5.89E-019  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  4.793E-016 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.30  (KowWin est)
      Log Kaw used:  -16.618  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  19.918
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :  -0.1623
       Biowin2 (Non-Linear Model)     :   0.0004
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.8556  (months      )
       Biowin4 (Primary Survey Model) :   2.9846  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.3779
       Biowin6 (MITI Non-Linear Model):   0.0001
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.8252
     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):  8.71E-012 Pa (6.53E-014 mm Hg)
      Log Koa (Koawin est  ): 19.918
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  3.45E+005 
           Octanol/air (Koa) model:  2.03E+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 = 188.5448 E-12 cm3/molecule-sec
          Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.681 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    :  4568
          Log Koc:  3.660 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  1.792E+000  L/mol-sec
      Kb Half-Life at pH 8:       4.477  days   
      Kb Half-Life at pH 7:      44.770  days   
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 1.840 (BCF = 69.23)
           log Kow used: 3.30 (estimated)
    
     Volatilization from Water:
        Henry LC:  5.89E-019 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.167E+015  hours   (9.031E+013 days)
        Half-Life from Model Lake : 2.365E+016  hours   (9.852E+014 days)
    
     Removal In Wastewater Treatment:
        Total removal:               9.22  percent
        Total biodegradation:        0.15  percent
        Total sludge adsorption:     9.07  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       9.67e-005       1.36         1000       
       Water     9.65            1.44e+003    1000       
       Soil      89.8            2.88e+003    1000       
       Sediment  0.502           1.3e+004     0          
         Persistence Time: 2.78e+003 hr
    
    
    
    
                        

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