ChemSpider 2D Image | 2-Nonyne | C9H16

2-Nonyne

  • Molecular FormulaC9H16
  • Average mass124.223 Da
  • Monoisotopic mass124.125198 Da
  • ChemSpider ID123950

More details:

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

19447-29-1 [RN]
2-Nonin [German] [ACD/IUPAC Name]
2-Nonyne [ACD/Index Name] [ACD/IUPAC Name]
2-Nonyne [French] [ACD/IUPAC Name]
Non-2-yne
[19447-29-1] [RN]
2-C9H16
72702-95-5 [RN]
Methyl n-hexyl acetylene
MFCD00039986 [MDL number]

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

  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography

    • Retention Index (Kovats):

      933 (estimated with error: 39) NIST Spectra mainlib_113901, replib_142632, replib_250403, replib_20575
      964 (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: 110 C; CAS no: 19447291; Active phase: OV-101; Carrier gas: He; Data type: Kovats RI; Authors: Kuningas, K.; Rang, S.; Kailas, T., Relationship between the structure and retention of n-alkenes and n-alkynes on silicone phases, J. Chromatogr., 520, 1990, 137-148.) NIST Spectra nist ri
      941 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Start T: 100 C; CAS no: 19447291; Active phase: Squalane; Carrier gas: N2; Data type: Kovats RI; Authors: Rang, S.; Kuningas, K.; Orav, A.; Eisen, O., Capillary gas chromatography of n-alkynes. I. Retention indices, J. Chromatogr., 119, 1976, 451-460., Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Start T: 110 C; CAS no: 19447291; Active phase: Squalane; Carrier gas: N2; Data type: Kovats RI; Authors: Rang, S.; Kuningas, K.; Orav, A.; Eisen, O., Capillary gas chromatography of n-alkynes. I. Retention indices, J. Chromatogr., 119, 1976, 451-460., Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Start T: 90 C; CAS no: 19447291; Active phase: Squalane; Carrier gas: N2; Data type: Kovats RI; Authors: Rang, S.; Kuningas, K.; Orav, A.; Eisen, O., Capillary gas chromatography of n-alkynes. I. Retention indices, J. Chromatogr., 119, 1976, 451-460., Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 107 m; Column type: Capillary; Start T: 80 C; CAS no: 19447291; Active phase: Squalane; Carrier gas: H2; Phase thickness: 0.40 um; Data type: Kovats RI; Authors: Sojak, L.; Farkas, P.; Ostrovsky, I.; Janak, J.; Chretien, J.R., Capillary gas chromatography of C5 - C13 branched alkynes on squalane and liquid crystal stationary phases, J. Chromatogr., 557, 1991, 241-253.) NIST Spectra nist ri
      940 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Start T: 120 C; CAS no: 19447291; Active phase: Squalane; Carrier gas: N2; Data type: Kovats RI; Authors: Rang, S.; Kuningas, K.; Orav, A.; Eisen, O., Capillary gas chromatography of n-alkynes. I. Retention indices, J. Chromatogr., 119, 1976, 451-460., Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Start T: 130 C; CAS no: 19447291; Active phase: Squalane; Carrier gas: N2; Data type: Kovats RI; Authors: Rang, S.; Kuningas, K.; Orav, A.; Eisen, O., Capillary gas chromatography of n-alkynes. I. Retention indices, J. Chromatogr., 119, 1976, 451-460.) NIST Spectra nist ri
      943 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 80 m; Column type: Capillary; Start T: 80 C; CAS no: 19447291; Active phase: Squalane; Data type: Kovats RI; Authors: Orav, A.; Eisen, O., The retention indexes for alkenes, alkynes and cyclenes on capillary columns, Izv. Akad. Nauk Est. SSR, Khim. Geol., 21(1), 1972, 39-47.) NIST Spectra nist ri
      1162 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column type: Capillary; Start T: 80 C; CAS no: 19447291; Active phase: PEG 4000; Data type: Kovats RI; Authors: Rang, S.A.; Orav, A.E.; Kuningas, K.R.; Meister, A.E.; Strense, T.V.; Eisen, O.G., Gas-Chromatographic Characteristics of unsaturated hydrocarbons, Academy of Sciences of Estonia SSR, Tallinn, Estonia SSR, 1988, 208.) NIST Spectra nist ri
      1163 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column type: Capillary; Start T: 100 C; CAS no: 19447291; Active phase: PEG 4000; Data type: Kovats RI; Authors: Rang, S.A.; Orav, A.E.; Kuningas, K.R.; Meister, A.E.; Strense, T.V.; Eisen, O.G., Gas-Chromatographic Characteristics of unsaturated hydrocarbons, Academy of Sciences of Estonia SSR, Tallinn, Estonia SSR, 1988, 208., Program type: Isothermal; Col... (show more) umn class: Standard polar; Column type: Capillary; Start T: 110 C; CAS no: 19447291; Active phase: PEG 4000; Data type: Kovats RI; Authors: Rang, S.A.; Orav, A.E.; Kuningas, K.R.; Meister, A.E.; Strense, T.V.; Eisen, O.G., Gas-Chromatographic Characteristics of unsaturated hydrocarbons, Academy of Sciences of Estonia SSR, Tallinn, Estonia SSR, 1988, 208., Program type: Isothermal; Col... (show more) umn class: Standard polar; Column type: Capillary; Start T: 120 C; CAS no: 19447291; Active phase: PEG 4000; Data type: Kovats RI; Authors: Rang, S.A.; Orav, A.E.; Kuningas, K.R.; Meister, A.E.; Strense, T.V.; Eisen, O.G., Gas-Chromatographic Characteristics of unsaturated hydrocarbons, Academy of Sciences of Estonia SSR, Tallinn, Estonia SSR, 1988, 208.) NIST Spectra nist ri
      1177.2 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.25 mm; Column length: 80 m; Column type: Capillary; Start T: 70 C; CAS no: 19447291; Active phase: PEG 4000; Data type: Kovats RI; Authors: Orav, A.; Eisen, O., The retention indexes for alkenes, alkynes and cyclenes on capillary columns, Izv. Akad. Nauk Est. SSR, Khim. Geol., 21(1), 1972, 39-47.) NIST Spectra nist ri

    • Retention Index (Normal Alkane):

      946 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 19447291; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Calculation of Gas-Chromatographic Retention Indices from Physico-Chemical Constants of Organic Compounds, Z. Anal. Chem., 50(10), 1995, 1048-1056, In original 1048-1056.) 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: 159.2±3.0 °C at 760 mmHg
Vapour Pressure: 3.3±0.1 mmHg at 25°C
Enthalpy of Vaporization: 38.0±0.8 kJ/mol
Flash Point: 39.0±11.2 °C
Index of Refraction: 1.434
Molar Refractivity: 41.8±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.12
ACD/LogD (pH 5.5): 4.18
ACD/BCF (pH 5.5): 889.69
ACD/KOC (pH 5.5): 4494.32
ACD/LogD (pH 7.4): 4.18
ACD/BCF (pH 7.4): 889.69
ACD/KOC (pH 7.4): 4494.32
Polar Surface Area: 0 Å2
Polarizability: 16.6±0.5 10-24cm3
Surface Tension: 27.8±3.0 dyne/cm
Molar Volume: 160.4±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) =  4.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  158.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  1.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.02  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  161.9 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  9.855
       log Kow used: 4.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28.18 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.43E-002  atm-m3/mole
   Group Method:   3.97E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.009E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.05  (KowWin est)
  Log Kaw used:  0.258  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.792
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7968
   Biowin2 (Non-Linear Model)     :   0.9564
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2230  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9376  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5905
   Biowin6 (MITI Non-Linear Model):   0.7550
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4892
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.6280
     BioHC Half-Life (days)     :   4.2462

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  368 Pa (2.76 mm Hg)
  Log Koa (Koawin est  ): 3.792
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.15E-009 
       Octanol/air (Koa) model:  1.52E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.94E-007 
       Mackay model           :  6.52E-007 
       Octanol/air (Koa) model:  1.22E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.8401 E-12 cm3/molecule-sec
      Half-Life =     0.316 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.793 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 4.73E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  934.6
      Log Koc:  2.971 

 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 = 2.415 (BCF = 260.2)
       log Kow used: 4.05 (estimated)

 Volatilization from Water:
    Henry LC:  0.0397 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.154  hours
    Half-Life from Model Lake :        106  hours   (4.419 days)

 Removal In Wastewater Treatment:
    Total removal:              94.84  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:    19.59  percent
    Total to Air:               75.17  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.15            7.58         1000       
   Water     28.7            360          1000       
   Soil      64.1            720          1000       
   Sediment  4.07            3.24e+003    0          
     Persistence Time: 215 hr

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