ChemSpider 2D Image | cyclohexylpiperidine | C11H21N

cyclohexylpiperidine

  • Molecular FormulaC11H21N
  • Average mass167.291 Da
  • Monoisotopic mass167.167404 Da
  • ChemSpider ID17680

More details:






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

1-Cyclohexylpiperidin [German] [ACD/IUPAC Name]
1-Cyclohexylpiperidine [ACD/IUPAC Name]
1-Cyclohexylpipéridine [French] [ACD/IUPAC Name]
3319-01-5 [RN]
cyclohexylpiperidine
N-Cyclohexylpiperidine
Piperidine, 1-cyclohexyl- [ACD/Index Name]
1-(4-Methoxyphenyl)ethanol [ACD/IUPAC Name]
1-Piperidinocyclohexane
More...

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

MFCD00014642 [DBID]
05.01.3319 [DBID]
BRN 0105594 [DBID]
CCRIS 4693 [DBID]
NSC 93942 [DBID]
NSC93942 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      23-26-37 Alfa Aesar L07897
      36/38 Alfa Aesar L07897
      H315-H319 Alfa Aesar L07897
      IRRITANT Alfa Aesar L07897
      P280-P305+P351+P338-P362-P321-P332+P313-P337+P313 Alfa Aesar L07897
      Warning Alfa Aesar L07897
      WARNING: Irritates skin and eyes Alfa Aesar L07897
  • Gas Chromatography
    • Retention Index (Kovats):

      1393 (estimated with error: 83) NIST Spectra mainlib_291924, replib_90005
      1317 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 120 C; CAS no: 3319015; Active phase: SE-30; Data type: Kovats RI; Authors: Pascal, J.C.; Heintz, M.; Druilhe, A.; Lefort, D., Relations entre structure chimique et grandeurs de retention. III. Stereoisomeres cyclohexaniques, Chromatographia, 7(5), 1974, 236-245.) NIST Spectra nist ri
      1329 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 140 C; CAS no: 3319015; Active phase: SE-30; Data type: Kovats RI; Authors: Pascal, J.C.; Heintz, M.; Druilhe, A.; Lefort, D., Relations entre structure chimique et grandeurs de retention. III. Stereoisomeres cyclohexaniques, Chromatographia, 7(5), 1974, 236-245.) NIST Spectra nist ri
      1340 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 160 C; CAS no: 3319015; Active phase: SE-30; Data type: Kovats RI; Authors: Pascal, J.C.; Heintz, M.; Druilhe, A.; Lefort, D., Relations entre structure chimique et grandeurs de retention. III. Stereoisomeres cyclohexaniques, Chromatographia, 7(5), 1974, 236-245.) NIST Spectra nist ri
      1535 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 2 m; Column type: Packed; Start T: 120 C; CAS no: 3319015; Active phase: Carbowax 20M; Data type: Kovats RI; Authors: Pascal, J.C.; Heintz, M.; Druilhe, A.; Lefort, D., Relations entre structure chimique et grandeurs de retention. III. Stereoisomeres cyclohexaniques, Chromatographia, 7(5), 1974, 236-245.) NIST Spectra nist ri
      1553 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 2 m; Column type: Packed; Start T: 140 C; CAS no: 3319015; Active phase: Carbowax 20M; Data type: Kovats RI; Authors: Pascal, J.C.; Heintz, M.; Druilhe, A.; Lefort, D., Relations entre structure chimique et grandeurs de retention. III. Stereoisomeres cyclohexaniques, Chromatographia, 7(5), 1974, 236-245.) NIST Spectra nist ri
      1571 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 2 m; Column type: Packed; Start T: 160 C; CAS no: 3319015; Active phase: Carbowax 20M; Data type: Kovats RI; Authors: Pascal, J.C.; Heintz, M.; Druilhe, A.; Lefort, D., Relations entre structure chimique et grandeurs de retention. III. Stereoisomeres cyclohexaniques, Chromatographia, 7(5), 1974, 236-245.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.9±0.1 g/cm3
Boiling Point: 234.3±8.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.1±3.0 kJ/mol
Flash Point: 101.4±4.8 °C
Index of Refraction: 1.501
Molar Refractivity: 52.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.38
ACD/LogD (pH 5.5): 0.34
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.42
ACD/LogD (pH 7.4): 0.89
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.08
Polar Surface Area: 3 Å2
Polarizability: 20.7±0.5 10-24cm3
Surface Tension: 36.3±3.0 dyne/cm
Molar Volume: 177.6±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) =  3.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  231.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  26.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0665  (Modified Grain method)
    Subcooled liquid VP: 0.0687 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  474.4
       log Kow used: 3.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3982.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.85E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.086E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.67  (KowWin est)
  Log Kaw used:  -2.553  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.223
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4626
   Biowin2 (Non-Linear Model)     :   0.1694
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5747  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3184  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3393
   Biowin6 (MITI Non-Linear Model):   0.2874
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3995
 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):  9.16 Pa (0.0687 mm Hg)
  Log Koa (Koawin est  ): 6.223
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.28E-007 
       Octanol/air (Koa) model:  4.1E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.18E-005 
       Mackay model           :  2.62E-005 
       Octanol/air (Koa) model:  3.28E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 125.9682 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.019 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.9E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  531.5
      Log Koc:  2.725 

 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 = 2.125 (BCF = 133.4)
       log Kow used: 3.67 (estimated)

 Volatilization from Water:
    Henry LC:  6.85E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      12.38  hours
    Half-Life from Model Lake :      243.5  hours   (10.14 days)

 Removal In Wastewater Treatment:
    Total removal:              20.14  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    17.03  percent
    Total to Air:                2.90  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.119           2.04         1000       
   Water     14.5            900          1000       
   Soil      83.8            1.8e+003     1000       
   Sediment  1.57            8.1e+003     0          
     Persistence Time: 1e+003 hr




                    

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