ChemSpider 2D Image | N-Methyl-4-piperidone | C6H11NO

N-Methyl-4-piperidone

  • Molecular FormulaC6H11NO
  • Average mass113.158 Da
  • Monoisotopic mass113.084061 Da
  • ChemSpider ID66668

More details:






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

1445-73-4 [RN]
1-Methyl-4-piperidinon [German] [ACD/IUPAC Name]
1-Methyl-4-piperidinone [ACD/IUPAC Name]
1-Méthyl-4-pipéridinone [French] [ACD/IUPAC Name]
1-Methylpiperidin-4-on
1-Methylpiperidin-4-One
1-methyltetrahydropyridin-4(1H)-one
215-895-5 [EINECS]
4-Piperidinone, 1-methyl- [ACD/Index Name]
4-Piperidone, 1-methyl-
More...

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

MFCD00006191 [DBID]
130036_ALDRICH [DBID]
CCRIS 4693 [DBID]
NSC66491 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-09059]
    • Safety:

      20/21/22 Novochemy [NC-09059]
      20/21/36/37/39 Novochemy [NC-09059]
      20-23-26-36/37/39-45-60 Alfa Aesar A13352
      3 Alfa Aesar A13352
      34 Alfa Aesar A13352
      Danger Alfa Aesar A13352
      DANGER: FLAMMABLE, CORROSIVE, burns skin and eyes Alfa Aesar A13352
      DANGER: FLAMMABLE, irritates skin and eyes Alfa Aesar A13352
      FLAMMABLE, CORROSIVE Matrix Scientific 058285
      Flammable/Corrosive/Air Sensitive/Store under Argon/Keep Cold SynQuest 4H56-1-7L, 62443
      GHS02 Biosynth W-108155
      GHS07; GHS09 Novochemy [NC-09059]
      H226 Biosynth W-108155
      H304; H332 Novochemy [NC-09059]
      H314-H226 Alfa Aesar A13352
      P280-P303+P361+P353-P305+P351+P338-P310 Alfa Aesar A13352
      P309+P311; P211; P242 Novochemy [NC-09059]
      R22 Novochemy [NC-09059]
      Warning Biosynth W-108155
      Warning Novochemy [NC-09059]
  • Gas Chromatography

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

Density: 1.0±0.1 g/cm3
Boiling Point: 181.5±15.0 °C at 760 mmHg
Vapour Pressure: 0.9±0.3 mmHg at 25°C
Enthalpy of Vaporization: 41.8±3.0 kJ/mol
Flash Point: 60.0±0.0 °C
Index of Refraction: 1.464
Molar Refractivity: 31.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.35
ACD/LogD (pH 5.5): -2.61
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.90
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.65
Polar Surface Area: 20 Å2
Polarizability: 12.5±0.5 10-24cm3
Surface Tension: 32.5±3.0 dyne/cm
Molar Volume: 114.0±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) =  -0.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  179.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  13.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.97  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -0.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.44E-008  atm-m3/mole
   Group Method:   1.99E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.444E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.65  (KowWin est)
  Log Kaw used:  -6.230  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.580
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4952
   Biowin2 (Non-Linear Model)     :   0.2186
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6718  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3743  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4877
   Biowin6 (MITI Non-Linear Model):   0.5543
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1903
 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):  117 Pa (0.881 mm Hg)
  Log Koa (Koawin est  ): 5.580
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.55E-008 
       Octanol/air (Koa) model:  9.33E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.22E-007 
       Mackay model           :  2.04E-006 
       Octanol/air (Koa) model:  7.47E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 136.7404 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.939 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.48E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10.4
      Log Koc:  1.017 

 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: -0.65 (estimated)

 Volatilization from Water:
    Henry LC:  1.99E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  3.13E+005  hours   (1.304E+004 days)
    Half-Life from Model Lake : 3.414E+006  hours   (1.423E+005 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       0.0236          1.88         1000       
   Water     47.5            900          1000       
   Soil      52.4            1.8e+003     1000       
   Sediment  0.0913          8.1e+003     0          
     Persistence Time: 884 hr




                    

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