ChemSpider 2D Image | 3-Pipecoline | C6H13N

3-Pipecoline

  • Molecular FormulaC6H13N
  • Average mass99.174 Da
  • Monoisotopic mass99.104797 Da
  • ChemSpider ID71413

More details:






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

210-953-6 [EINECS]
3-Methylpiperidin [German] [ACD/IUPAC Name]
3-Methylpiperidine [ACD/IUPAC Name]
3-Méthylpipéridine [French] [ACD/IUPAC Name]
3-Pipecoline
3-Pipecoline (8CI)
626-56-2 [RN]
Piperidine, 3-methyl- [ACD/Index Name]
β-Pipecoline
β-Pipecoline
More...

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

FDI976OYAS [DBID]
MFCD00005994 [DBID]
UNII:FDI976OYAS [DBID]
68850_FLUKA [DBID]
CCRIS 4693 [DBID]
M73001_ALDRICH [DBID]
NSC 66494 [DBID]
NSC203094 [DBID]
NSC66494 [DBID]
TL8004226 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-43816]
    • Safety:

      11/1/1934 12:00:00 AM Alfa Aesar L13408
      11-34 Alfa Aesar L13408
      16-26-36/37/39-45 Alfa Aesar L13408
      20/21/22 Novochemy [NC-43816]
      20/21/36/37/39 Novochemy [NC-43816]
      3 Alfa Aesar L13408
      Danger Alfa Aesar L13408
      FLAMMABLE / IRRITANT Alfa Aesar L13408
      FLAMMABLE, CORROSIVE Matrix Scientific 053704
      GHS07; GHS09 Novochemy [NC-43816]
      H225-H314 Alfa Aesar L13408
      H332; H403 Novochemy [NC-43816]
      Highly Flammable/Irritant SynQuest 3H31-1-74
      Nov-34 Alfa Aesar L13408
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy [NC-43816]
      P210-P280-P303+P361+P353-P305+P351+P338-P310 Alfa Aesar L13408
      R52/1138 Novochemy [NC-43816]
      Warning Novochemy [NC-43816]
  • Gas Chromatography
    • Retention Index (Kovats):

      926 (estimated with error: 83) NIST Spectra mainlib_233614, replib_1018
      834 (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: 626562; 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
      1080 (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: 626562; 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):

      823 (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: 626562; 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: 626562; 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
    • Retention Index (Linear):

      1081 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column length: 3.05 m; Column type: Packed; Heat rate: 8 K/min; Start T: 40 C; End T: 200 C; End time: 60 min; Start time: 4 min; CAS no: 626562; Active phase: Carbowax 20M; Substrate: Supelcoport; Data type: Linear RI; Authors: Peng, C.T.; Yang, Z.C.; Ding, S.F., Prediction of rentention idexes. II. Structure-retention index relationship on polar columns, J. Chromatogr., 586, 1991, 85-112.) 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: 125.5±0.0 °C at 760 mmHg
Vapour Pressure: 12.1±0.2 mmHg at 25°C
Enthalpy of Vaporization: 36.3±3.0 kJ/mol
Flash Point: 17.2±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): -1.38
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):  5.3  (Mean VP of Antoine & Grain methods)

 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:   7.22E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.358E-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):  648 Pa (4.86 mm Hg)
  Log Koa (Koawin est  ): 4.641
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.63E-009 
       Octanol/air (Koa) model:  1.07E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.67E-007 
       Mackay model           :  3.7E-007 
       Octanol/air (Koa) model:  8.59E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  90.2965 E-12 cm3/molecule-sec
      Half-Life =     0.118 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.421 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.69E-007 (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:  7.22E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      81.77  hours   (3.407 days)
    Half-Life from Model Lake :      975.6  hours   (40.65 days)

 Removal In Wastewater Treatment:
    Total removal:               2.41  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  percent
    Total to Air:                0.40  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.388           2.84         1000       
   Water     37.2            360          1000       
   Soil      62.3            720          1000       
   Sediment  0.0942          3.24e+003    0          
     Persistence Time: 374 hr




                    

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