ChemSpider 2D Image | 6-Benzoyl-2-ethyl-benzo[de]isoquinoline-1,3-dione | C21H15NO3

6-Benzoyl-2-ethyl-benzo[de]isoquinoline-1,3-dione

  • Molecular FormulaC21H15NO3
  • Average mass329.349 Da
  • Monoisotopic mass329.105194 Da
  • ChemSpider ID2127468

More details:






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

1H-Benz[de]isoquinoline-1,3(2H)-dione, 6-benzoyl-2-ethyl- [ACD/Index Name]
6-Benzoyl-2-ethyl-1H-benzo[de]isochinolin-1,3(2H)-dion [German] [ACD/IUPAC Name]
6-Benzoyl-2-éthyl-1H-benzo[de]isoquinoléine-1,3(2H)-dione [French] [ACD/IUPAC Name]
6-Benzoyl-2-ethyl-1H-benzo[de]isoquinoline-1,3(2H)-dione [ACD/IUPAC Name]
6-Benzoyl-2-ethyl-benzo[de]isoquinoline-1,3-dione
2-ethyl-6-(phenylcarbonyl)-1H-benzo[de]isoquinoline-1,3(2H)-dione
331726-88-6 [RN]
6-benzoyl-2-ethylbenzo[de]isoquinoline-1,3-dione
AB00088332-01
AC1ME9HT
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/11142144 [DBID]
BAS 00498460 [DBID]
ZINC04714235 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 540.4±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.8±3.0 kJ/mol
Flash Point: 252.7±17.7 °C
Index of Refraction: 1.673
Molar Refractivity: 94.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.68
ACD/LogD (pH 5.5): 3.42
ACD/BCF (pH 5.5): 233.15
ACD/KOC (pH 5.5): 1723.27
ACD/LogD (pH 7.4): 3.42
ACD/BCF (pH 7.4): 233.15
ACD/KOC (pH 7.4): 1723.27
Polar Surface Area: 54 Å2
Polarizability: 37.5±0.5 10-24cm3
Surface Tension: 56.3±3.0 dyne/cm
Molar Volume: 252.4±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) =  3.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  572.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.48E-012  (Modified Grain method)
    Subcooled liquid VP: 3.76E-010 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):  0.3303
       log Kow used: 3.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.56332 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.942E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.85  (KowWin est)
  Log Kaw used:  -10.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.217
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7257
   Biowin2 (Non-Linear Model)     :   0.4202
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4709  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3552  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0180
   Biowin6 (MITI Non-Linear Model):   0.0110
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3455
 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):  5.01E-008 Pa (3.76E-010 mm Hg)
  Log Koa (Koawin est  ): 14.217
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  59.8 
       Octanol/air (Koa) model:  40.5 
   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 =  25.9188 E-12 cm3/molecule-sec
      Half-Life =     0.413 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.952 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    :  2001
      Log Koc:  3.301 

 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 = 1.424 (BCF = 26.53)
       log Kow used: 3.85 (estimated)

 Volatilization from Water:
    Henry LC:  1.05E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.012E+009  hours   (4.216E+007 days)
    Half-Life from Model Lake : 1.104E+010  hours   (4.6E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              23.72  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.45  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       0.0265          9.9          1000       
   Water     11.6            900          1000       
   Soil      86.5            1.8e+003     1000       
   Sediment  1.92            8.1e+003     0          
     Persistence Time: 1.78e+003 hr




                    

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