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

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

  • Molecular FormulaC25H21N3O7
  • Average mass475.450 Da
  • Monoisotopic mass475.137939 Da
  • ChemSpider ID3616366

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-[(4-nitrobenzoyl)oxy]ethyl]- [ACD/Index Name]
2-[6-(4-Morpholinyl)-1,3-dioxo-1H-benzo[de]isochinolin-2(3H)-yl]ethyl-4-nitrobenzoat [German] [ACD/IUPAC Name]
2-[6-(4-Morpholinyl)-1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl]ethyl 4-nitrobenzoate [ACD/IUPAC Name]
4-Nitrobenzoate de 2-[6-(4-morpholinyl)-1,3-dioxo-1H-benzo[de]isoquinoléin-2(3H)-yl]éthyle [French] [ACD/IUPAC Name]
2-(6-morpholino-1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)ethyl 4-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 4-nitrobenzoate
326018-03-5 [RN]

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

ChemDiv1_000360 [DBID]
EU-0069478 [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: 2.22
ACD/LogD (pH 5.5): 3.02
ACD/BCF (pH 5.5): 115.69
ACD/KOC (pH 5.5): 1043.41
ACD/LogD (pH 7.4): 3.02
ACD/BCF (pH 7.4): 115.74
ACD/KOC (pH 7.4): 1043.88
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 = 188.5211 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 :  2.174E+000  L/mol-sec
  Kb Half-Life at pH 8:       3.690  days   
  Kb Half-Life at pH 7:      36.896  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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