ChemSpider 2D Image | 2-{1-[2-(Dimethylamino)ethyl]-2,6-dioxo-3-piperidinyl}-1H-benzo[f]isoindole-1,3(2H)-dione | C21H21N3O4

2-{1-[2-(Dimethylamino)ethyl]-2,6-dioxo-3-piperidinyl}-1H-benzo[f]isoindole-1,3(2H)-dione

  • Molecular FormulaC21H21N3O4
  • Average mass379.409 Da
  • Monoisotopic mass379.153198 Da
  • ChemSpider ID8446541

More details:






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

1H-Benz[f]isoindole-1,3(2H)-dione, 2-[1-[2-(dimethylamino)ethyl]-2,6-dioxo-3-piperidinyl]- [ACD/Index Name]
2-{1-[2-(Dimethylamino)ethyl]-2,6-dioxo-3-piperidinyl}-1H-benzo[f]isoindol-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-{1-[2-(Dimethylamino)ethyl]-2,6-dioxo-3-piperidinyl}-1H-benzo[f]isoindole-1,3(2H)-dione [ACD/IUPAC Name]
2-{1-[2-(Diméthylamino)éthyl]-2,6-dioxo-3-pipéridinyl}-1H-benzo[f]isoindole-1,3(2H)-dione [French] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 597.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.0±3.0 kJ/mol
Flash Point: 277.8±21.1 °C
Index of Refraction: 1.659
Molar Refractivity: 102.7±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.94
ACD/LogD (pH 5.5): -0.11
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.29
ACD/BCF (pH 7.4): 2.40
ACD/KOC (pH 7.4): 23.82
Polar Surface Area: 78 Å2
Polarizability: 40.7±0.5 10-24cm3
Surface Tension: 63.3±3.0 dyne/cm
Molar Volume: 278.7±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) =  0.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  697.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  304.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.47E-016  (Modified Grain method)
    Subcooled liquid VP: 1.98E-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):  776.6
       log Kow used: 0.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  367.31 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.82E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.450E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.85  (KowWin est)
  Log Kaw used:  -18.128  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.978
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3617
   Biowin2 (Non-Linear Model)     :   0.0099
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1059  (months      )
   Biowin4 (Primary Survey Model) :   3.0123  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3006
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1191
 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):  2.64E-011 Pa (1.98E-013 mm Hg)
  Log Koa (Koawin est  ): 18.978
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.14E+005 
       Octanol/air (Koa) model:  2.33E+006 
   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 = 144.6286 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.887 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    :  1243
      Log Koc:  3.094 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.85 (estimated)

 Volatilization from Water:
    Henry LC:  1.82E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.266E+016  hours   (2.611E+015 days)
    Half-Life from Model Lake : 6.836E+017  hours   (2.848E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       2.07e-006       1.77         1000       
   Water     44.9            1.44e+003    1000       
   Soil      55              2.88e+003    1000       
   Sediment  0.0934          1.3e+004     0          
     Persistence Time: 1.25e+003 hr




                    

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