2-Pipecoline C6H13N structure

C6H13N structure
Molecular Formula C6H13N
Average mass 99.174 Da
Density 0.8±0.1 g/cm3
Boiling Point 118.8±0.0 °C at 760 mmHg
Flash Point 8.3±0.0 °C
Molar Refractivity 31.1±0.3 cm3
Polarizability 12.3±0.5 10-24cm3
Surface Tension 24.5±3.0 dyne/cm
Molar Volume 122.5±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Colourless to yellow liquid; Pepper-like aroma Food and Agriculture Organization of the United Nations 2-Methylpiperidine
      Not Available Novochemy
      [NC-00505]
    • Safety:

      11/1/1934 12:00:00 AM Alfa Aesar L02567
      11-34 Alfa Aesar L02567
      16-26-36/37/39-45 Alfa Aesar L02567
      20/21/22 Novochemy
      [NC-00505]
      20/21/36/37/39 Novochemy
      [NC-00505]
      3 Alfa Aesar L02567
      Danger Alfa Aesar L02567
      DANGER: FLAMMABLE, CORROSIVE, burns skin and eyes Alfa Aesar L02567
      FLAMMABLE / IRRITANT Alfa Aesar L02567
      GHS07; GHS09 Novochemy
      [NC-00505]
      H225-H314 Alfa Aesar L02567
      H304; H332; H403 Novochemy
      [NC-00505]
      Highly Flammable/Irritant/Keep Cold SynQuest 3H31-1-00
      Nov-34 Alfa Aesar L02567
      P210-P280-P303+P361+P353-P305+P351+P338-P310 Alfa Aesar L02567
      P305+P351+P338; P376; P270 Novochemy
      [NC-00505]
      R52/53 Novochemy
      [NC-00505]
      Warning Novochemy
      [NC-00505]
  • Gas Chromatography
    • Retention Index (Kovats):

      926 (estimated with error: 83) NIST Spectra mainlib_227823, replib_1017, replib_114580
      810 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.30 mm; Column length: 50 m; Column type: Capillary; Start T: 110 C; CAS no: 109057; Active phase: OV-101; Carrier gas: He; Phase thickness: 0.40 um; Data type: Kovats RI; Authors: Zhuravleva, I.L.; Golovnya, R.V.; Kuzmenko, T.E., The regularities of the gas-chromatographic behavior of methyl-substituted N-alkylpiperidines, Russ. Chem. Bull. (Engl. Transl.), 42(10), 1993, 1677-1679, In original 1754-1757.) NIST Spectra nist ri
      1027 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column diameter: 0.30 mm; Column length: 50 m; Column type: Capillary; Start T: 110 C; CAS no: 109057; Active phase: PEG-40M; Carrier gas: He; Phase thickness: 0.40 um; Data type: Kovats RI; Authors: Zhuravleva, I.L.; Golovnya, R.V.; Kuzmenko, T.E., The regularities of the gas-chromatographic behavior of methyl-substituted N-alkylpiperidines, Russ. Chem. Bull. (Engl. Transl.), 42(10), 1993, 1677-1679, In original 1754-1757.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      793 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 250 C; CAS no: 109057; Active phase: OV-101; Carrier gas: N2/He; Phase thickness: 0.10 um; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Experimentally measured retention indices., 2005., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 109057; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Farkas, O.; Heberger, K.; Zenkevich, I.G., Quantitative structure-retention relationships. XIV. Prediction of gas chromatographic retention indices for saturated O-, N-, and S-heterocyclic compounds, Chemom. Intell. Lab. Syst., 72, 2004, 173-184.) NIST Spectra nist ri

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

Density: 0.8±0.1 g/cm3
Boiling Point: 118.8±0.0 °C at 760 mmHg
Vapour Pressure: 16.4±0.2 mmHg at 25°C
Enthalpy of Vaporization: 35.7±3.0 kJ/mol
Flash Point: 8.3±0.0 °C
Index of Refraction: 1.422
Molar Refractivity: 31.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.42
ACD/LogD (pH 5.5): -1.69
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.45
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 12 Å2
Polarizability: 12.3±0.5 10-24cm3
Surface Tension: 24.5±3.0 dyne/cm
Molar Volume: 122.5±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) = 1.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 143.98 (Adapted Stein & Brown method)
 Melting Pt (deg C): -16.48 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 15.6 (Mean VP of Antoine & Grain methods)
 BP (exp database): 120 deg C
 VP (exp database): 1.93E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 5.093e+004
 log Kow used: 1.61 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1.6151e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.28E-005 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 3.997E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.61 (KowWin est)
 Log Kaw used: -3.031 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.641
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8542
 Biowin2 (Non-Linear Model) : 0.9376
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0044 (weeks )
 Biowin4 (Primary Survey Model) : 3.7479 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5421
 Biowin6 (MITI Non-Linear Model): 0.5533
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.4932
 Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 2.57E+003 Pa (19.3 mm Hg)
 Log Koa (Koawin est ): 4.641
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.17E-009 
 Octanol/air (Koa) model: 1.07E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 4.21E-008 
 Mackay model : 9.33E-008 
 Octanol/air (Koa) model: 8.59E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 100.2821 E-12 cm3/molecule-sec
 Half-Life = 0.107 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.280 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 6.77E-008 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 151.3
 Log Koc: 2.180 

 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 = 0.537 (BCF = 3.44)
 log Kow used: 1.61 (estimated)

 Volatilization from Water:
 Henry LC: 2.28E-005 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 26.59 hours (1.108 days)
 Half-Life from Model Lake : 373.6 hours (15.57 days)

 Removal In Wastewater Treatment:
 Total removal: 3.23 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.90 percent
 Total to Air: 1.24 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.41 2.56 1000 
 Water 37.3 360 1000 
 Soil 62.2 720 1000 
 Sediment 0.0944 3.24e+003 0 
 Persistence Time: 352 hr




 

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