ChemSpider 2D Image | 2-[2-(4-Methyl-piperidin-1-yl)-2-oxo-ethyl]-benzo[de]isoquinoline-1,3-dione | C20H20N2O3

2-[2-(4-Methyl-piperidin-1-yl)-2-oxo-ethyl]-benzo[de]isoquinoline-1,3-dione

  • Molecular FormulaC20H20N2O3
  • Average mass336.384 Da
  • Monoisotopic mass336.147400 Da
  • ChemSpider ID2179757

More details:






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

1H-Benz[de]isoquinoline-1,3(2H)-dione, 2-[2-(4-methyl-1-piperidinyl)-2-oxoethyl]- [ACD/Index Name]
2-[2-(4-Methyl-1-piperidinyl)-2-oxoethyl]-1H-benzo[de]isochinolin-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-[2-(4-Méthyl-1-pipéridinyl)-2-oxoéthyl]-1H-benzo[de]isoquinoléine-1,3(2H)-dione [French] [ACD/IUPAC Name]
2-[2-(4-Methyl-1-piperidinyl)-2-oxoethyl]-1H-benzo[de]isoquinoline-1,3(2H)-dione [ACD/IUPAC Name]
2-[2-(4-Methyl-piperidin-1-yl)-2-oxo-ethyl]-benzo[de]isoquinoline-1,3-dione
112632-96-9 [RN]
2-(2-(4-methylpiperidin-1-yl)-2-oxoethyl)-1H-benzo[de]isoquinoline-1,3(2H)-dione
2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1H-benzo[de]isoquinoline-1,3(2H)-dione
2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]benzo[de]isoquinoline-1,3-dione
3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-3-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AF-399/14218021 [DBID]
BAS 03353106 [DBID]
ZINC03893603 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 554.0±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.5±3.0 kJ/mol
Flash Point: 258.4±17.7 °C
Index of Refraction: 1.639
Molar Refractivity: 94.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.33
ACD/LogD (pH 5.5): 2.78
ACD/BCF (pH 5.5): 76.50
ACD/KOC (pH 5.5): 776.12
ACD/LogD (pH 7.4): 2.78
ACD/BCF (pH 7.4): 76.50
ACD/KOC (pH 7.4): 776.12
Polar Surface Area: 58 Å2
Polarizability: 37.3±0.5 10-24cm3
Surface Tension: 55.8±3.0 dyne/cm
Molar Volume: 261.5±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) =  2.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  583.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.63E-013  (Modified Grain method)
    Subcooled liquid VP: 1.95E-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):  3.077
       log Kow used: 2.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.7203 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.38E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.537E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.66  (KowWin est)
  Log Kaw used:  -11.747  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.407
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7975
   Biowin2 (Non-Linear Model)     :   0.7157
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4016  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5678  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0285
   Biowin6 (MITI Non-Linear Model):   0.0132
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7986
 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):  2.6E-008 Pa (1.95E-010 mm Hg)
  Log Koa (Koawin est  ): 14.407
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  115 
       Octanol/air (Koa) model:  62.7 
   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 =  56.5203 E-12 cm3/molecule-sec
      Half-Life =     0.189 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.271 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    :  2827
      Log Koc:  3.451 

 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 = 1.352 (BCF = 22.49)
       log Kow used: 2.66 (estimated)

 Volatilization from Water:
    Henry LC:  4.38E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.452E+010  hours   (1.022E+009 days)
    Half-Life from Model Lake : 2.675E+011  hours   (1.114E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               3.64  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.54  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       0.00268         4.54         1000       
   Water     14.8            900          1000       
   Soil      85.1            1.8e+003     1000       
   Sediment  0.164           8.1e+003     0          
     Persistence Time: 1.69e+003 hr




                    

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