3-Decyne C10H18 structure

C10H18 structure
Molecular Formula C10H18
Average mass 138.250 Da
Density 0.8±0.1 g/cm3
Boiling Point 179.2±3.0 °C at 760 mmHg
Flash Point 52.2±11.2 °C
Molar Refractivity 46.4±0.3 cm3
Polarizability 18.4±0.5 10-24cm3
Surface Tension 28.3±3.0 dyne/cm
Molar Volume 176.9±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      3 Alfa Aesar B20268
      DANGER: FLAMMABLE, irritates skin and eyes Alfa Aesar B20268
      H226 Alfa Aesar B20268
      P210-P280-P240-P303+P361+P353-P403+P235-P501a Alfa Aesar B20268
      Warning Alfa Aesar B20268
  • Gas Chromatography
    • Retention Index (Kovats):

      1033 (estimated with error: 39) NIST Spectra mainlib_142633, replib_114174, replib_3520
      1039 (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: 2384852; 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
      1014 (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: 2384852; 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: 2384852; 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: 2384852; 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
      1012 (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: 2384852; 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
      1013 (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: 2384852; 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: 120 C; CAS no: 2384852; 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
      1017 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Start T: 150 C; CAS no: 2384852; Active phase: Apiezon L; 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
      1019 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Start T: 130 C; CAS no: 2384852; Active phase: Apiezon L; 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
      1020 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Start T: 110 C; CAS no: 2384852; Active phase: Apiezon L; 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
      1190.3 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Start T: 80 C; CAS no: 2384852; Active phase: PEG-20M; Carrier gas: He; Phase thickness: 0.13 um; Data type: Kovats RI; Authors: Orav, A.; Kuningas, K.; Kailas, T.; Koplimets, E.; Rang, S., Effect of adsorption on the retention values in capillary columns coated with OV-225 and PEG 20M, J. Chromatogr. A, 659, 1994, 143-150.) NIST Spectra nist ri
      1196.2 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Start T: 80 C; CAS no: 2384852; Active phase: PEG-20M; Carrier gas: He; Phase thickness: 0.19 um; Data type: Kovats RI; Authors: Orav, A.; Kuningas, K.; Kailas, T.; Koplimets, E.; Rang, S., Effect of adsorption on the retention values in capillary columns coated with OV-225 and PEG 20M, J. Chromatogr. A, 659, 1994, 143-150.) NIST Spectra nist ri
      1199.2 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Start T: 80 C; CAS no: 2384852; Active phase: PEG-20M; Carrier gas: He; Phase thickness: 0.22 um; Data type: Kovats RI; Authors: Orav, A.; Kuningas, K.; Kailas, T.; Koplimets, E.; Rang, S., Effect of adsorption on the retention values in capillary columns coated with OV-225 and PEG 20M, J. Chromatogr. A, 659, 1994, 143-150.) NIST Spectra nist ri
      1207 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column type: Capillary; Start T: 100 C; CAS no: 2384852; 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: 2384852; 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: 2384852; 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: 140 C; CAS no: 2384852; 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
      1208 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column type: Capillary; Start T: 80 C; CAS no: 2384852; 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
      1185.3 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Start T: 61 C; CAS no: 2384852; Active phase: PEG-20M; Data type: Kovats RI; Authors: Orav, A.; Kuningas, K.; Rang, S.; Eisen, O., Capillary gas chromatography of n-tridecenes, n-tetradecenes and C10-C14 n-alkynes on polyethylene glycol 20m of different polarity, Eesti NSV Tead. Akad. Toim. Keem., 34(2), 1985, 105-113.) NIST Spectra nist ri
      1187.5 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Start T: 70 C; CAS no: 2384852; Active phase: PEG-20M; Data type: Kovats RI; Authors: Orav, A.; Kuningas, K.; Rang, S.; Eisen, O., Capillary gas chromatography of n-tridecenes, n-tetradecenes and C10-C14 n-alkynes on polyethylene glycol 20m of different polarity, Eesti NSV Tead. Akad. Toim. Keem., 34(2), 1985, 105-113.) NIST Spectra nist ri
      1197.5 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Start T: 61 C; CAS no: 2384852; Active phase: PEG-20M; Data type: Kovats RI; Authors: Orav, A.; Kuningas, K.; Rang, S.; Eisen, O., Capillary gas chromatography of n-tridecenes, n-tetradecenes and C10-C14 n-alkynes on polyethylene glycol 20m of different polarity, Eesti NSV Tead. Akad. Toim. Keem., 34(2), 1985, 105-113.) NIST Spectra nist ri
      1202.7 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Start T: 70 C; CAS no: 2384852; Active phase: PEG-20M; Data type: Kovats RI; Authors: Orav, A.; Kuningas, K.; Rang, S.; Eisen, O., Capillary gas chromatography of n-tridecenes, n-tetradecenes and C10-C14 n-alkynes on polyethylene glycol 20m of different polarity, Eesti NSV Tead. Akad. Toim. Keem., 34(2), 1985, 105-113.) NIST Spectra nist ri
      1203.1 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Start T: 80 C; CAS no: 2384852; Active phase: PEG-20M; Data type: Kovats RI; Authors: Orav, A.; Kuningas, K.; Rang, S.; Eisen, O., Capillary gas chromatography of n-tridecenes, n-tetradecenes and C10-C14 n-alkynes on polyethylene glycol 20m of different polarity, Eesti NSV Tead. Akad. Toim. Keem., 34(2), 1985, 105-113.) 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: 179.2±3.0 °C at 760 mmHg
Vapour Pressure: 1.3±0.2 mmHg at 25°C
Enthalpy of Vaporization: 39.8±0.8 kJ/mol
Flash Point: 52.2±11.2 °C
Index of Refraction: 1.437
Molar Refractivity: 46.4±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.65
ACD/LogD (pH 5.5): 4.45
ACD/BCF (pH 5.5): 1407.19
ACD/KOC (pH 5.5): 6240.06
ACD/LogD (pH 7.4): 4.45
ACD/BCF (pH 7.4): 1407.19
ACD/KOC (pH 7.4): 6240.06
Polar Surface Area: 0 Å2
Polarizability: 18.4±0.5 10-24cm3
Surface Tension: 28.3±3.0 dyne/cm
Molar Volume: 176.9±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) = 4.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 179.90 (Adapted Stein & Brown method)
 Melting Pt (deg C): 13.39 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.52 (Mean VP of Antoine & Grain methods)
 BP (exp database): 177 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 3.301
 log Kow used: 4.54 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 9.1072 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 5.89E-002 atm-m3/mole
 Group Method: 7.73E-002 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 8.377E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.54 (KowWin est)
 Log Kaw used: 0.382 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.158
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7902
 Biowin2 (Non-Linear Model) : 0.9473
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.1920 (weeks )
 Biowin4 (Primary Survey Model) : 3.9173 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5982
 Biowin6 (MITI Non-Linear Model): 0.7596
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5152
 Ready Biodegradability Prediction: YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 0.6944
 BioHC Half-Life (days) : 4.9477

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 185 Pa (1.39 mm Hg)
 Log Koa (Koawin est ): 4.158
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.62E-008 
 Octanol/air (Koa) model: 3.53E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 5.85E-007 
 Mackay model : 1.29E-006 
 Octanol/air (Koa) model: 2.83E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 34.8053 E-12 cm3/molecule-sec
 Half-Life = 0.307 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 3.688 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): 9.4E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1724
 Log Koc: 3.236 

 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 = 2.793 (BCF = 621.6)
 log Kow used: 4.54 (estimated)

 Volatilization from Water:
 Henry LC: 0.0773 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.209 hours
 Half-Life from Model Lake : 111.8 hours (4.658 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
 Total removal: 97.67 percent
 Total biodegradation: 0.13 percent
 Total sludge adsorption: 35.99 percent
 Total to Air: 61.54 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 2.3 7.37 1000 
 Water 22.6 360 1000 
 Soil 65.6 720 1000 
 Sediment 9.46 3.24e+003 0 
 Persistence Time: 270 hr




 

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