ChemSpider 2D Image | Cyclononane | C9H18

Cyclononane

  • Molecular FormulaC9H18
  • Average mass126.239 Da
  • Monoisotopic mass126.140854 Da
  • ChemSpider ID119920

More details:






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

Cyclononane [ACD/Index Name] [ACD/IUPAC Name] [Wiki]
Cyclononan [German] [ACD/IUPAC Name]
Cyclononane [French] [ACD/Index Name] [ACD/IUPAC Name]
269-797-2 [EINECS]
293-55-0 [RN]
68333-88-0 [RN]
69383-60-4 [RN]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      1035.7 (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: 293550; 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
      1049 (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: 293550; 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: 293550; 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
      1093 (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: 293550; 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):

      1093 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 293550; 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
    • Retention Index (Linear):

      1043 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 30 C; End T: 220 C; CAS no: 293550; Active phase: Petrocol DH; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: White, C.M.; Hackett, J.; Anderson, R.R.; Kail, S.; Spock, P.S., Linear temperature programmed retention indices of gasoline range hydrocarbons and chlorinated hydrocarbons on cross-linked polydimethylsiloxane, J. Hi. Res. Chromatogr., 15, 1992, 105-120.) 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: 178.4±0.0 °C at 760 mmHg
Vapour Pressure: 1.3±0.1 mmHg at 25°C
Enthalpy of Vaporization: 39.8±0.8 kJ/mol
Flash Point: 42.8±11.7 °C
Index of Refraction: 1.433
Molar Refractivity: 41.5±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.08
ACD/LogD (pH 5.5): 4.35
ACD/BCF (pH 5.5): 1192.06
ACD/KOC (pH 5.5): 5541.33
ACD/LogD (pH 7.4): 4.35
ACD/BCF (pH 7.4): 1192.06
ACD/KOC (pH 7.4): 5541.33
Polar Surface Area: 0 Å2
Polarizability: 16.5±0.5 10-24cm3
Surface Tension: 25.9±3.0 dyne/cm
Molar Volume: 159.7±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) =  4.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  164.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -49.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.65  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.958
       log Kow used: 4.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.4408 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.97E-001  atm-m3/mole
   Group Method:   5.48E-001  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.488E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.65  (KowWin est)
  Log Kaw used:  1.388  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.262
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6874
   Biowin2 (Non-Linear Model)     :   0.7714
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9202  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6656  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5141
   Biowin6 (MITI Non-Linear Model):   0.7330
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2440
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   2.0097
     BioHC Half-Life (days)     : 102.2503

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  323 Pa (2.42 mm Hg)
  Log Koa (Koawin est  ): 3.262
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.3E-009 
       Octanol/air (Koa) model:  4.49E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.36E-007 
       Mackay model           :  7.44E-007 
       Octanol/air (Koa) model:  3.59E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.7174 E-12 cm3/molecule-sec
      Half-Life =     0.841 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.093 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.4E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1038
      Log Koc:  3.016 

 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 = 2.880 (BCF = 758)
       log Kow used: 4.65 (estimated)

 Volatilization from Water:
    Henry LC:  0.597 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.148  hours
    Half-Life from Model Lake :      106.7  hours   (4.447 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.69  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:    38.54  percent
    Total to Air:               61.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       10.6            20.2         1000       
   Water     37.5            360          1000       
   Soil      31.9            720          1000       
   Sediment  20              3.24e+003    0          
     Persistence Time: 162 hr




                    

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