ChemSpider 2D Image | N-Methylglutarimide | C6H9NO2

N-Methylglutarimide

  • Molecular FormulaC6H9NO2
  • Average mass127.141 Da
  • Monoisotopic mass127.063332 Da
  • ChemSpider ID141837

More details:

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

1-Methyl-2,6-piperidindion [German] [ACD/IUPAC Name]
1-Methyl-2,6-piperidinedione [ACD/IUPAC Name]
1-Méthyl-2,6-pipéridinedione [French] [ACD/IUPAC Name]
1-Methylpiperidine-2,6-dione
2,6-Piperidinedione, 1-methyl- [ACD/Index Name]
2,6-Piperidinedione,1-methyl-
25077-25-2 [RN]
N-Methylglutarimide
(4-Piperazin-1-yl-phenyl)-methanol
1methyl-2,6-piperidinedione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 0116172 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 243.8±9.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 48.1±3.0 kJ/mol
    Flash Point: 110.7±11.1 °C
    Index of Refraction: 1.484
    Molar Refractivity: 31.6±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 0.35
    ACD/LogD (pH 5.5): 0.08
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 26.20
    ACD/LogD (pH 7.4): 0.08
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 26.20
    Polar Surface Area: 37 Å2
    Polarizability: 12.5±0.5 10-24cm3
    Surface Tension: 39.7±3.0 dyne/cm
    Molar Volume: 110.5±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) =  -0.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  324.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  113.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.06E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000529 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):  3.256e+005
       log Kow used: -0.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.3023e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.38E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.627E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.63  (KowWin est)
  Log Kaw used:  -5.520  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.890
      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)    :   0.3935
   Biowin6 (MITI Non-Linear Model):   0.3975
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3965
 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):  0.0705 Pa (0.000529 mm Hg)
  Log Koa (Koawin est  ): 4.890
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.25E-005 
       Octanol/air (Koa) model:  1.91E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00153 
       Mackay model           :  0.00339 
       Octanol/air (Koa) model:  1.52E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.9234 E-12 cm3/molecule-sec
      Half-Life =     0.511 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.134 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00246 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  13.13
      Log Koc:  1.118 

 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: -0.63 (estimated)

 Volatilization from Water:
    Henry LC:  7.38E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       8947  hours   (372.8 days)
    Half-Life from Model Lake : 9.769E+004  hours   (4071 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       0.827           12.3         1000       
   Water     43.6            360          1000       
   Soil      55.5            720          1000       
   Sediment  0.08            3.24e+003    0          
     Persistence Time: 424 hr

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