ChemSpider 2D Image | 1-Pentylpiperidine | C10H21N

1-Pentylpiperidine

  • Molecular FormulaC10H21N
  • Average mass155.280 Da
  • Monoisotopic mass155.167404 Da
  • ChemSpider ID23497

More details:

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

10324-58-0 [RN]
1-Pentylpiperidin [German] [ACD/IUPAC Name]
1-Pentylpiperidine [ACD/IUPAC Name]
1-Pentylpipéridine [French] [ACD/IUPAC Name]
286-144-7 [EINECS]
N-Pentylpiperidine
Piperidine, 1-pentyl- [ACD/Index Name]
1-Amyl piperidine
5-20-02-00031 [Beilstein]
85187-53-7 [RN]
More...

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

BRN 0103867 [DBID]
  • Gas Chromatography

    • Retention Index (Kovats):

      1230 (estimated with error: 83) NIST Spectra mainlib_32527
      1122 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.3 mm; Column length: 50 m; Column type: Capillary; Start T: 110 C; CAS no: 10324580; Active phase: OV-101; Carrier gas: He; Phase thickness: 0.4 um; Data type: Kovats RI; Authors: Zhuravleva, I.L., Evaluation of the polarity and boiling points of nitrogen-containing heterocyclic compounds by gas chromatography, Russ. Chem. Bull. (Engl. Transl.), 49(2), 2000, 325-328.) NIST Spectra nist ri
      1124 (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: 10324580; 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
      1246 (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: 10324580; 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
      1242 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column type: Capillary; Start T: 110 C; CAS no: 10324580; Active phase: PEG-40M+KF; Data type: Kovats RI; Authors: Svetlova, N.I.; Samusenko, A.L.; Golovnya, R.V., Advantage of the universal equation over the linear equation for the calculation of retention parameters of homologous series in capillary chromatography, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 9, 1986, 737-740.) NIST Spectra nist ri

    • Retention Index (Normal Alkane):

      1129 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 10324580; 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, version: 14.00

Density: 0.8±0.1 g/cm3
Boiling Point: 198.3±3.0 °C at 760 mmHg
Vapour Pressure: 0.4±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.4±3.0 kJ/mol
Flash Point: 78.3±3.5 °C
Index of Refraction: 1.453
Molar Refractivity: 49.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.45
ACD/LogD (pH 5.5): 0.34
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.43
ACD/LogD (pH 7.4): 1.04
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 7.34
Polar Surface Area: 3 Å2
Polarizability: 19.8±0.5 10-24cm3
Surface Tension: 28.7±3.0 dyne/cm
Molar Volume: 184.6±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) =  3.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  203.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  9.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.395  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  198.2 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  981.5
       log Kow used: 3.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1910.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.17E-004  atm-m3/mole
   Group Method:   1.02E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.223E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.36  (KowWin est)
  Log Kaw used:  -2.320  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.680
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5768
   Biowin2 (Non-Linear Model)     :   0.6045
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8995  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6048  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4620
   Biowin6 (MITI Non-Linear Model):   0.5307
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1322
 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):  48.1 Pa (0.361 mm Hg)
  Log Koa (Koawin est  ): 5.680
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.23E-008 
       Octanol/air (Koa) model:  1.17E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.25E-006 
       Mackay model           :  4.99E-006 
       Octanol/air (Koa) model:  9.4E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 106.4334 E-12 cm3/molecule-sec
      Half-Life =     0.100 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.206 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.62E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1378
      Log Koc:  3.139 

 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 = 1.890 (BCF = 77.66)
       log Kow used: 3.36 (estimated)

 Volatilization from Water:
    Henry LC:  0.000102 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      8.425  hours
    Half-Life from Model Lake :      196.4  hours   (8.183 days)

 Removal In Wastewater Treatment:
    Total removal:              14.49  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.81  percent
    Total to Air:                4.52  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.317           2.41         1000       
   Water     21.3            360          1000       
   Soil      77.7            720          1000       
   Sediment  0.713           3.24e+003    0          
     Persistence Time: 432 hr

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