ChemSpider 2D Image | 3-Ethyl-3-(4-pyridinyl)-2,6-piperidinedione | C12H14N2O2

3-Ethyl-3-(4-pyridinyl)-2,6-piperidinedione

  • Molecular FormulaC12H14N2O2
  • Average mass218.252 Da
  • Monoisotopic mass218.105530 Da
  • ChemSpider ID50963

More details:






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

2,6-Piperidinedione, 3-ethyl-3-(4-pyridinyl)- [ACD/Index Name]
3-Ethyl-3-(4-pyridinyl)-2,6-piperidindion [German] [ACD/IUPAC Name]
3-Ethyl-3-(4-pyridinyl)-2,6-piperidinedione [ACD/IUPAC Name]
3-Éthyl-3-(4-pyridinyl)-2,6-pipéridinedione [French] [ACD/IUPAC Name]
3-ethyl-3-(pyridin-4-yl)piperidine-2,6-dione
(±) 3-ETHYL-3-(4-PYRIDINYL)-2,6-PIPERIDINEDIONE
(±)-2-Ethyl-2-(4-pyridyl)glutarimide
(±)-3-Ethyl-3-(4-pyridinyl)-2,6-piperidinedione
(±)3-ETHYL-3-(4-PYRIDINYL)-2,6-PIPERIDINEDIONE
121840-95-7 [RN]
More...

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

NCI60_005808 [DBID]
NSC619778 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 420.5±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.4±3.0 kJ/mol
Flash Point: 208.1±26.8 °C
Index of Refraction: 1.531
Molar Refractivity: 58.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.20
ACD/LogD (pH 5.5): 0.75
ACD/BCF (pH 5.5): 2.05
ACD/KOC (pH 5.5): 54.09
ACD/LogD (pH 7.4): 0.86
ACD/BCF (pH 7.4): 2.64
ACD/KOC (pH 7.4): 69.65
Polar Surface Area: 59 Å2
Polarizability: 23.2±0.5 10-24cm3
Surface Tension: 43.5±3.0 dyne/cm
Molar Volume: 188.9±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) =  0.55
    Log Kow (Exper. database match) =  0.58
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  481.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.02E-009  (Modified Grain method)
    Subcooled liquid VP: 7.97E-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):  1.124e+004
       log Kow used: 0.58 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5257e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.26E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.606E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.58  (exp database)
  Log Kaw used:  -9.592  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.172
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3051
   Biowin2 (Non-Linear Model)     :   0.0307
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2906  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3607  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2191
   Biowin6 (MITI Non-Linear Model):   0.0807
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4676
 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):  1.06E-005 Pa (7.97E-008 mm Hg)
  Log Koa (Koawin est  ): 10.172
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.282 
       Octanol/air (Koa) model:  0.00365 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.911 
       Mackay model           :  0.958 
       Octanol/air (Koa) model:  0.226 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.1928 E-12 cm3/molecule-sec
      Half-Life =     0.425 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.095 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.934 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1226
      Log Koc:  3.089 

 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: 0.58 (expkow database)

 Volatilization from Water:
    Henry LC:  6.26E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.382E+008  hours   (5.757E+006 days)
    Half-Life from Model Lake : 1.507E+009  hours   (6.281E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.00135         10.2         1000       
   Water     44              900          1000       
   Soil      55.9            1.8e+003     1000       
   Sediment  0.0877          8.1e+003     0          
     Persistence Time: 1e+003 hr




                    

Click to predict properties on the Chemicalize site


Feedback Form