ChemSpider 2D Image | 3-Ethyl-1-n-octyl-3-(4-pyridyl)piperidine-2,6-dione | C20H30N2O2

3-Ethyl-1-n-octyl-3-(4-pyridyl)piperidine-2,6-dione

  • Molecular FormulaC20H30N2O2
  • Average mass330.464 Da
  • Monoisotopic mass330.230713 Da
  • ChemSpider ID129670

More details:

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

2,6-Piperidinedione, 3-ethyl-1-octyl-3-(4-pyridinyl)- [ACD/Index Name]
3-Ethyl-1-n-octyl-3-(4-pyridyl)piperidine-2,6-dione
3-Ethyl-1-octyl-3-(4-pyridinyl)-2,6-piperidindion [German] [ACD/IUPAC Name]
3-Ethyl-1-octyl-3-(4-pyridinyl)-2,6-piperidinedione [ACD/IUPAC Name]
3-Éthyl-1-octyl-3-(4-pyridinyl)-2,6-pipéridinedione [French] [ACD/IUPAC Name]
(S)-3-Ethyl-1-octyl-4,5-dihydro-3H-[3,4']bipyridinyl-2,6-dione
103284-30-6 [RN]
3-ethyl-1-octyl-3-(pyridin-4-yl)piperidine-2,6-dione
3-Ethyl-1-octyl-4,5-dihydro-3H-[3,4']bipyridinyl-2,6-dione
N-Octylpyg
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 479.5±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.4±3.0 kJ/mol
Flash Point: 243.8±26.8 °C
Index of Refraction: 1.509
Molar Refractivity: 95.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.31
ACD/LogD (pH 5.5): 5.08
ACD/BCF (pH 5.5): 4049.74
ACD/KOC (pH 5.5): 12374.95
ACD/LogD (pH 7.4): 5.19
ACD/BCF (pH 7.4): 5197.50
ACD/KOC (pH 7.4): 15882.21
Polar Surface Area: 50 Å2
Polarizability: 38.0±0.5 10-24cm3
Surface Tension: 39.5±3.0 dyne/cm
Molar Volume: 320.5±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) =  4.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  510.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.34E-010  (Modified Grain method)
    Subcooled liquid VP: 1.51E-008 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):  2.109
       log Kow used: 4.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.937 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.99E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.763E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.20  (KowWin est)
  Log Kaw used:  -8.389  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.589
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3601
   Biowin2 (Non-Linear Model)     :   0.0391
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3409  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4678  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2316
   Biowin6 (MITI Non-Linear Model):   0.0662
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2522
 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):  2.01E-006 Pa (1.51E-008 mm Hg)
  Log Koa (Koawin est  ): 12.589
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.49 
       Octanol/air (Koa) model:  0.953 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.982 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  0.987 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.7843 E-12 cm3/molecule-sec
      Half-Life =     0.224 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.686 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.183E+005
      Log Koc:  5.073 

 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 = 1.533 (BCF = 34.09)
       log Kow used: 4.20 (estimated)

 Volatilization from Water:
    Henry LC:  9.99E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.065E+007  hours   (4.439E+005 days)
    Half-Life from Model Lake : 1.162E+008  hours   (4.843E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              39.94  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    39.54  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       0.0436          5.37         1000       
   Water     11.8            900          1000       
   Soil      83.7            1.8e+003     1000       
   Sediment  4.45            8.1e+003     0          
     Persistence Time: 1.68e+003 hr

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