ChemSpider 2D Image | Cyclodecene | C12H22

Cyclodecene

  • Molecular FormulaC12H22
  • Average mass166.303 Da
  • Monoisotopic mass166.172150 Da
  • ChemSpider ID553144
  • Double-bond stereo - Double-bond stereo


More details:






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

(1Z)-Cyclododecen [German] [ACD/IUPAC Name]
(1Z)-Cyclododecene [ACD/IUPAC Name]
(1Z)-Cyclododécène [French] [ACD/IUPAC Name]
(Z)-Cyclododecene
1501-82-2 [RN]
216-117-7 [EINECS]
3618-12-0 [RN]
Cyclodecene [ACD/Index Name] [ACD/IUPAC Name] [Wiki]
Cyclododecene, (1Z)- [ACD/Index Name]
Cyclododecene, (Z)-
More...

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

2037841 [DBID]
C97601_ALDRICH [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      1421 (estimated with error: 39) NIST Spectra mainlib_231547, mainlib_61494, replib_113013, replib_114206
      1324.1 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column type: Capillary; Start T: 150 C; CAS no: 1129891; Active phase: OV-1; Carrier gas: He; Data type: Kovats RI; Authors: Rudenko, B.A.; Rudenko, G.I., Capillary chromatography of cyclododecane derivatives, 2000., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column type: Capillary; Start T: 150 C; CAS no: 1129891; Active phase: OV-1; Carrier gas: He; Data type: Kovats RI; Authors: Rudenko, B.A.; Rudenko, G.I., Gas chromatography with open tubular columns of cyclododecane derivatives, J. Anal. Chem. USSR (Engl. Transl.), 60(4), 2005, 345-348, In original 394-397.) NIST Spectra nist ri
      1342 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column type: Capillary; Start T: 170 C; CAS no: 1129891; Active phase: OV-1; Carrier gas: He; Data type: Kovats RI; Authors: Rudenko, B.A.; Rudenko, G.I., Capillary chromatography of cyclododecane derivatives, 2000., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column type: Capillary; Start T: 170 C; CAS no: 1129891; Active phase: OV-1; Carrier gas: He; Data type: Kovats RI; Authors: Rudenko, B.A.; Rudenko, G.I., Gas chromatography with open tubular columns of cyclododecane derivatives, J. Anal. Chem. USSR (Engl. Transl.), 60(4), 2005, 345-348, In original 394-397.) NIST Spectra nist ri
      1356 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column type: Capillary; Start T: 190 C; CAS no: 1129891; Active phase: OV-1; Carrier gas: He; Data type: Kovats RI; Authors: Rudenko, B.A.; Rudenko, G.I., Capillary chromatography of cyclododecane derivatives, 2000., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column type: Capillary; Start T: 190 C; CAS no: 1129891; Active phase: OV-1; Carrier gas: He; Data type: Kovats RI; Authors: Rudenko, B.A.; Rudenko, G.I., Gas chromatography with open tubular columns of cyclododecane derivatives, J. Anal. Chem. USSR (Engl. Transl.), 60(4), 2005, 345-348, In original 394-397.) NIST Spectra nist ri
      1358 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Start T: 160 C; CAS no: 1129891; Active phase: Methyl Silicone; Carrier gas: N2; Phase thickness: 1.0 um; Data type: Kovats RI; Authors: Boneva, S.; Balbolov, E., Capillary gas chromatography of hydrogenation products of 1,5,9-cyclododecatriene stereoisomers, Chromatographia, 37(5/6), 1993, 277-280.) NIST Spectra nist ri
      1367 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Start T: 170 C; CAS no: 1129891; Active phase: Methyl Silicone; Carrier gas: N2; Phase thickness: 1.0 um; Data type: Kovats RI; Authors: Boneva, S.; Balbolov, E., Capillary gas chromatography of hydrogenation products of 1,5,9-cyclododecatriene stereoisomers, Chromatographia, 37(5/6), 1993, 277-280.) NIST Spectra nist ri
      1306.1 (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: 100 C; CAS no: 1129891; Active phase: OV-1; Data type: Kovats RI; Authors: Engewald, W.; Billing, U.; Welsch, T.; Haufe, G., Structure-retention correlations of hydrocarbons in gas-liquid and gas-solid chromatography. Cycloalkenes and cycloalkadienes, Chromatographia, 23(8), 1987, 590-594.) NIST Spectra nist ri
      1315 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.23 mm; Column length: 100 m; Column type: Capillary; Start T: 120 C; CAS no: 1129891; Active phase: Squalane; Carrier gas: N2; Data type: Kovats RI; Authors: Engewald, W.; Epsch, K.; Graefe, J.; Welsch, Th., Molekulstruktur und retentionsverhalten. II. Retentionsverhalten cycloaliphatischer kohlenwasser-stoffe bei der gas-adsorptions- und gas-verteilungschromatographie, J. Chromatogr., 91, 1974, 623-631., Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 100 m; Column type: Capillary; Start T: 120 C; CAS no: 1129891; Active phase: Squalane; Carrier gas: Ar; Data type: Kovats RI; Authors: Schomburg, G., Struktur und Retentionsverhalten von Offenkettigen und Cyclischen Kohlenwasserstoffen und Deren Einfacher Substitutionsprodukte, Anal. Chim. Acta., 38, 1967, 45-64., Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 120 C; CAS no: 1129891; Active phase: Squalane; Data type: Kovats RI; Authors: Schomburg, G., Gaschromatographische Retentionsdaten und struktur chemischer verbindungen. III. Alkylverzweigte und ungesattigte cyclische Kohlenwasserstoffe, J. Chromatogr., 23, 1966, 18-41., Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 120 C; CAS no: 1129891; Active phase: Squalane; Data type: Kovats RI; Authors: Bogoslovsky, Yu.N.; Anvaer, B.I.; Vigdergauz, M.S., Chromatographic constants in gas chromatography (in Russian), Standards Publ. House, Moscow, 1978, 192.) NIST Spectra nist ri
      1514.8 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.25 mm; Column type: Capillary; Start T: 150 C; CAS no: 1129891; Active phase: Carbowax 40M; Carrier gas: He; Data type: Kovats RI; Authors: Rudenko, B.A.; Rudenko, G.I., Capillary chromatography of cyclododecane derivatives, 2000.) NIST Spectra nist ri
      1533.2 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.25 mm; Column type: Capillary; Start T: 170 C; CAS no: 1129891; Active phase: Carbowax 40M; Carrier gas: He; Data type: Kovats RI; Authors: Rudenko, B.A.; Rudenko, G.I., Capillary chromatography of cyclododecane derivatives, 2000.) NIST Spectra nist ri
      1554.6 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.25 mm; Column type: Capillary; Start T: 190 C; CAS no: 1129891; Active phase: Carbowax 40M; Carrier gas: He; Data type: Kovats RI; Authors: Rudenko, B.A.; Rudenko, G.I., Capillary chromatography of cyclododecane derivatives, 2000.) 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: 238.1±7.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.2 mmHg at 25°C
Enthalpy of Vaporization: 45.6±0.8 kJ/mol
Flash Point: 93.9±0.0 °C
Index of Refraction: 1.446
Molar Refractivity: 54.9±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 6.28
ACD/LogD (pH 5.5): 5.48
ACD/BCF (pH 5.5): 8649.80
ACD/KOC (pH 5.5): 22892.82
ACD/LogD (pH 7.4): 5.48
ACD/BCF (pH 7.4): 8649.80
ACD/KOC (pH 7.4): 22892.82
Polar Surface Area: 0 Å2
Polarizability: 21.8±0.5 10-24cm3
Surface Tension: 27.4±3.0 dyne/cm
Molar Volume: 206.2±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) =  5.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  232.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -17.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.106  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.1677
       log Kow used: 5.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.8031 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.63E-001  atm-m3/mole
   Group Method:   4.06E-001  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.383E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.91  (KowWin est)
  Log Kaw used:  1.171  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.739
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6684
   Biowin2 (Non-Linear Model)     :   0.6564
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8316  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6078  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4270
   Biowin6 (MITI Non-Linear Model):   0.5366
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5111
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.3642
     BioHC Half-Life (days)     :  23.1303

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  13.3 Pa (0.1 mm Hg)
  Log Koa (Koawin est  ): 4.739
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.25E-007 
       Octanol/air (Koa) model:  1.35E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.13E-006 
       Mackay model           :  1.8E-005 
       Octanol/air (Koa) model:  1.08E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  70.0020 E-12 cm3/molecule-sec
      Half-Life =     0.153 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.834 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 Hrs
   Fraction sorbed to airborne particulates (phi): 1.31E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6513
      Log Koc:  3.814 

 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 = 3.849 (BCF = 7056)
       log Kow used: 5.91 (estimated)

 Volatilization from Water:
    Henry LC:  0.363 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.318  hours
    Half-Life from Model Lake :      122.5  hours   (5.105 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.06  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    61.82  percent
    Total to Air:               37.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.097           1            1000       
   Water     7.89            360          1000       
   Soil      41.5            720          1000       
   Sediment  50.5            3.24e+003    0          
     Persistence Time: 699 hr




                    

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