ChemSpider 2D Image | 3-Methylglutarimide | C6H9NO2

3-Methylglutarimide

  • Molecular FormulaC6H9NO2
  • Average mass127.141 Da
  • Monoisotopic mass127.063332 Da
  • ChemSpider ID86536

More details:

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

2,6-Piperidinedione, 4-methyl- [ACD/Index Name]
25077-26-3 [RN]
3-Methylglutarimide
4-Methyl-2,6-piperidindion [German] [ACD/IUPAC Name]
4-Methyl-2,6-piperidinedione [ACD/IUPAC Name]
4-Méthyl-2,6-pipéridinedione [French] [ACD/IUPAC Name]
2,6-Piperidinedione, 4-methyl- (9CI)
2,6-Piperidinedione,4-methyl-
4-methylpiperidine-2,6-dione
4-methylpiperidine-2,6-quinone
More...

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

16FA9AZ3FW [DBID]
BRN 0114456 [DBID]
NSC39842 [DBID]
UNII:16FA9AZ3FW [DBID]
UNII-16FA9AZ3FW [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 277.9±9.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 51.6±3.0 kJ/mol
    Flash Point: 138.8±18.9 °C
    Index of Refraction: 1.456
    Molar Refractivity: 31.4±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 0.45
    ACD/LogD (pH 5.5): 0.27
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 33.40
    ACD/LogD (pH 7.4): 0.27
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 33.39
    Polar Surface Area: 46 Å2
    Polarizability: 12.4±0.5 10-24cm3
    Surface Tension: 33.2±3.0 dyne/cm
    Molar Volume: 115.5±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) =  -0.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  386.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  159.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.33E-007  (Modified Grain method)
    Subcooled liquid VP: 1.76E-005 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):  2.169e+005
       log Kow used: -0.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.1082e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.46E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.653E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.42  (KowWin est)
  Log Kaw used:  -5.739  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.319
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6870
   Biowin2 (Non-Linear Model)     :   0.7691
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9182  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6643  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3862
   Biowin6 (MITI Non-Linear Model):   0.3139
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5559
 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):  0.00235 Pa (1.76E-005 mm Hg)
  Log Koa (Koawin est  ): 5.319
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00128 
       Octanol/air (Koa) model:  5.12E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0441 
       Mackay model           :  0.0928 
       Octanol/air (Koa) model:  4.09E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.9565 E-12 cm3/molecule-sec
      Half-Life =     0.715 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.582 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0685 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  16.77
      Log Koc:  1.225 

 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: -0.42 (estimated)

 Volatilization from Water:
    Henry LC:  4.46E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.48E+004  hours   (616.8 days)
    Half-Life from Model Lake : 1.616E+005  hours   (6733 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.711           17.2         1000       
   Water     41.9            360          1000       
   Soil      57.3            720          1000       
   Sediment  0.0768          3.24e+003    0          
     Persistence Time: 468 hr

    Click to predict properties on the Chemicalize site


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