3-Nonyne C9H16 structure – Flashcards

Flashcard maker : Jonathan Walsh

C9H16 structure
Molecular Formula C9H16
Average mass 124.223 Da
Density 0.8±0.1 g/cm3
Boiling Point 156.9±3.0 °C at 760 mmHg
Flash Point 37.6±11.2 °C
Molar Refractivity 41.8±0.3 cm3
Polarizability 16.6±0.5 10-24cm3
Surface Tension 27.8±3.0 dyne/cm
Molar Volume 160.4±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Gas Chromatography
    • Retention Index (Kovats):

      933 (estimated with error: 39) NIST Spectra mainlib_231048, replib_113902, replib_139496
      916 (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: 20184898; 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: 20184898; 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
      913 (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: 20184898; 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
      914 (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: 20184898; 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
      915 (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: 20184898; 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: 20184898; 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
      918 (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: 20184898; 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
      1108 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column type: Capillary; Start T: 110 C; CAS no: 20184898; 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: 20184898; 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
      1109 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column type: Capillary; Start T: 80 C; CAS no: 20184898; 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
      1110 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column type: Capillary; Start T: 100 C; CAS no: 20184898; 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
      1122.5 (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: 20184898; 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

Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module

Density: 0.8±0.1 g/cm3
Boiling Point: 156.9±3.0 °C at 760 mmHg
Vapour Pressure: 3.6±0.1 mmHg at 25°C
Enthalpy of Vaporization: 37.7±0.8 kJ/mol
Flash Point: 37.6±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): 4.16
ACD/BCF (pH 5.5): 855.23
ACD/KOC (pH 5.5): 4369.04
ACD/LogD (pH 7.4): 4.16
ACD/BCF (pH 7.4): 855.23
ACD/KOC (pH 7.4): 4369.04
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): 3.74 (Mean VP of Antoine & Grain methods)
 BP (exp database): 157.1 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: 5.48E-002 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 6.203E-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): 457 Pa (3.43 mm Hg)
 Log Koa (Koawin est ): 3.792
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 6.56E-009 
 Octanol/air (Koa) model: 1.52E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.37E-007 
 Mackay model : 5.25E-007 
 Octanol/air (Koa) model: 1.22E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 33.3923 E-12 cm3/molecule-sec
 Half-Life = 0.320 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 3.844 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): 3.81E-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: 0.0548 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.149 hours
 Half-Life from Model Lake : 106 hours (4.416 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
 Total removal: 96.18 percent
 Total biodegradation: 0.08 percent
 Total sludge adsorption: 19.33 percent
 Total to Air: 76.77 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 3.74 7.68 1000 
 Water 32.5 360 1000 
 Soil 59.2 720 1000 
 Sediment 4.61 3.24e+003 0 
 Persistence Time: 189 hr




 

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