N-Methyl-4-piperidone C6H11NO structure Flashcard

C6H11NO structure
Molecular FormulaC6H11NO
Average mass113.158 Da
Density1.0±0.1 g/cm3
Boiling Point181.5±15.0 °C at 760 mmHg
Flash Point60.0±0.0 °C
Molar Refractivity31.5±0.3 cm3
Polarizability12.5±0.5 10-24cm3
Surface Tension32.5±3.0 dyne/cm
Molar Volume114.0±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Boiling Point:

      55-58 deg C / 10 mm (189.8508-193.9694 °C / 760 mmHg)
      Alfa Aesar
      55-58 deg C / 10 mmHg (189.8508-193.9694 °C / 760 mmHg)
      Manchester Organics N18320
      55-58 ° / 10 mm (189.8508-193.9694 °C / 760 mmHg)
      Matrix Scientific
      55-58 °C / 10 mm (189.8508-193.9694 °C / 760 mmHg)
      Alfa Aesar A13352
      55-58 °C / 10 mm (189.8508-193.9694 °C / 760 mmHg)
      Matrix Scientific 058285
      55-58 °C / 10 mmHg (189.8508-193.9694 °C / 760 mmHg)
      SynQuest 62443, 4H56-1-7L
      181-182 °C Oakwood
      [078184]
      181-182 °C LabNetwork LN00159403
    • Experimental Flash Point:

      60 °C Alfa Aesar
      60 °C Alfa Aesar
      60 °F (15.5556 °C)
      Alfa Aesar A13352
      58 °C SynQuest 62443, 4H56-1-7L
      58 °C LabNetwork LN00159403
    • Experimental Gravity:

      20 g/mL Merck Millipore 3550
      20 g/l Merck Millipore 3550, 820828
      0.973 g/mL Alfa Aesar A13352
      0.973 g/mL Matrix Scientific 058285
      0.973 g/mL SynQuest 4H56-1-7L
    • Experimental Refraction Index:

      1.461 Alfa Aesar A13352
      1.46 SynQuest 62443, 4H56-1-7L
  • 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
    • Retention Index (Kovats):

      1004 (estimated with error: 89) NIST Spectra mainlib_233616, replib_194222

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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