ChemSpider 2D Image | Cycloundecane | C11H22

Cycloundecane

  • Molecular FormulaC11H22
  • Average mass154.292 Da
  • Monoisotopic mass154.172150 Da
  • ChemSpider ID119921

More details:

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

294-41-7 [RN]
Cycloundecan [German] [ACD/IUPAC Name]
Cycloundecane [ACD/Index Name] [ACD/IUPAC Name] [Wiki]
Cycloundécane [French] [ACD/IUPAC Name]
MFCD12973834
30211-77-9 [RN]
CYCLO[L-ALANYL-N-METHYL-L-VALYLGLYCYL-(4R,5R,6E,8E)-5-HYDROXY-4,6,8,10,10-PENTAMETHYL-3-METHYLENE-6,8-UNDECADIENOYL]

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

  • Experimental Physico-chemical Properties
  • Gas Chromatography

    • Retention Index (Kovats):

      1225.4 (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: 294417; 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
      1235 (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: 294417; 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 type: Capillary; Start T: 120 C; CAS no: 294417; 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.) NIST Spectra nist ri
      1292 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 2.25 m; Column type: Packed; Start T: 130 C; CAS no: 294417; Active phase: Apiezon L; Substrate: Celite; Data type: Kovats RI; Authors: Wehrli, A.; Kovats, E., Gas-chromatographische Charakterisierung ogranischer Verbindungen. Teil 3: Berechnung der Retentionsindices aliphatischer, alicyclischer und aromatischer Verbindungen, Helv. Chim. Acta, 7, 1959, 2709-2736.) NIST Spectra nist ri

    • Retention Index (Normal Alkane):

      1292 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 294417; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Du, X., Quantitative structure-property relationship study on analysis of retention index of organic compound in gas chromatography, Chemical World (Chinese), 42(8), 2001, 403-406.) 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: 218.4±7.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.2 mmHg at 25°C
Enthalpy of Vaporization: 43.6±0.8 kJ/mol
Flash Point: 73.7±11.7 °C
Index of Refraction: 1.433
Molar Refractivity: 50.7±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 6.21
ACD/LogD (pH 5.5): 5.34
ACD/BCF (pH 5.5): 6690.85
ACD/KOC (pH 5.5): 19048.95
ACD/LogD (pH 7.4): 5.34
ACD/BCF (pH 7.4): 6690.85
ACD/KOC (pH 7.4): 19048.95
Polar Surface Area: 0 Å2
Polarizability: 20.1±0.5 10-24cm3
Surface Tension: 26.0±3.0 dyne/cm
Molar Volume: 195.1±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) =  5.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  209.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -28.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.329  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.3274
       log Kow used: 5.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.982 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E+000  atm-m3/mole
   Group Method:   1.09E+000  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.040E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.63  (KowWin est)
  Log Kaw used:  1.633  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.997
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6741
   Biowin2 (Non-Linear Model)     :   0.6937
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8582  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6251  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4701
   Biowin6 (MITI Non-Linear Model):   0.6622
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4841
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   2.1872
     BioHC Half-Life (days)     : 153.8880

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  40.5 Pa (0.304 mm Hg)
  Log Koa (Koawin est  ): 3.997
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.4E-008 
       Octanol/air (Koa) model:  2.44E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.67E-006 
       Mackay model           :  5.92E-006 
       Octanol/air (Koa) model:  1.95E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.5435 E-12 cm3/molecule-sec
      Half-Life =     0.688 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.258 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.3E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3531
      Log Koc:  3.548 

 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 = 3.636 (BCF = 4325)
       log Kow used: 5.63 (estimated)

 Volatilization from Water:
    Henry LC:  1.05 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.268  hours
    Half-Life from Model Lake :        118  hours   (4.916 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.75  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    57.33  percent
    Total to Air:               42.25  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.53            16.5         1000       
   Water     12.2            360          1000       
   Soil      35.9            720          1000       
   Sediment  49.3            3.24e+003    0          
     Persistence Time: 469 hr

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