Methyl 2-octynoate C9H14O2 structure

C9H14O2 structure
Molecular Formula C9H14O2
Average mass 154.206 Da
Density 0.9±0.1 g/cm3
Boiling Point 218.5±0.0 °C at 760 mmHg
Flash Point 88.9±0.0 °C
Molar Refractivity 43.5±0.3 cm3
Polarizability 17.3±0.5 10-24cm3
Surface Tension 33.1±3.0 dyne/cm
Molar Volume 163.9±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Colourless to slightly yellow liquid; Powerful, unpleasant odour. Violet like when diluted. Food and Agriculture Organization of the United Nations Methyl 2-octynoate
    • Safety:

      22-36/37/38 Alfa Aesar B21242
      26-36/37 Alfa Aesar B21242
      H302-H315-H319-H335 Alfa Aesar B21242
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar B21242
      Warning Alfa Aesar B21242
      WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar B21242
  • Gas Chromatography
    • Retention Index (Kovats):

      1101 (estimated with error: 47) NIST Spectra mainlib_237419, replib_5138, replib_114764
    • Retention Index (Normal Alkane):

      1210 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 100 C; End T: 999 C; CAS no: 111126; Active phase: BPX-5; Carrier gas: Hydrogen; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Bieri, S.; Marriott, P.J., Dual-injection system with multiply injections for determining sidimentional retention indexes in comprehensive two-dimensional gas chromatography, Anal. Chem., 80, 2008, 760-768.) NIST Spectra nist ri
      1211 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 999 C; CAS no: 111126; Active phase: BPX-5; Carrier gas: Hydrogen; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Bieri, S.; Marriott, P.J., Dual-injection system with multiply injections for determining sidimentional retention indexes in comprehensive two-dimensional gas chromatography, Anal. Chem., 80, 2008, 760-768.) NIST Spectra nist ri
      1212 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 999 C; CAS no: 111126; Active phase: BPX-5; Carrier gas: Hydrogen; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Bieri, S.; Marriott, P.J., Dual-injection system with multiply injections for determining sidimentional retention indexes in comprehensive two-dimensional gas chromatography, Anal. Chem., 80, 2008, 760-768., Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 60 C; End T: 999 C; CAS no: 111126; Active phase: BPX-5; Carrier gas: Hydrogen; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Bieri, S.; Marriott, P.J., Dual-injection system with multiply injections for determining sidimentional retention indexes in comprehensive two-dimensional gas chromatography, Anal. Chem., 80, 2008, 760-768.) NIST Spectra nist ri
      1213 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 999 C; CAS no: 111126; Active phase: BPX-5; Carrier gas: Hydrogen; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Bieri, S.; Marriott, P.J., Dual-injection system with multiply injections for determining sidimentional retention indexes in comprehensive two-dimensional gas chromatography, Anal. Chem., 80, 2008, 760-768.) NIST Spectra nist ri
      1202 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 1.5 K/min; Start T: 40 C; End T: 260 C; CAS no: 111126; Active phase: Equity-5 MS; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Mondello, L.; Casilli, A.; Tranchida, Q.; Sciarrone, D.; Dugo, P.; Dugo, G., Analysis of allergens in fragrances using multiple heart-cut multidimentional gas chromatography – mass spectrometry, LC-GC Europe, 21, 2008, 130.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 218.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.5±3.0 kJ/mol
Flash Point: 88.9±0.0 °C
Index of Refraction: 1.444
Molar Refractivity: 43.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.56
ACD/LogD (pH 5.5): 3.09
ACD/BCF (pH 5.5): 130.40
ACD/KOC (pH 5.5): 1136.89
ACD/LogD (pH 7.4): 3.09
ACD/BCF (pH 7.4): 130.40
ACD/KOC (pH 7.4): 1136.89
Polar Surface Area: 26 Å2
Polarizability: 17.3±0.5 10-24cm3
Surface Tension: 33.1±3.0 dyne/cm
Molar Volume: 163.9±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) = 2.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 205.31 (Adapted Stein & Brown method)
 Melting Pt (deg C): 26.30 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.138 (Modified Grain method)
 BP (exp database): 217-220 deg C
 Subcooled liquid VP: 0.142 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 433.9
 log Kow used: 2.60 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 453.53 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.01E-004 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 6.453E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.60 (KowWin est)
 Log Kaw used: -2.384 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.984
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9567
 Biowin2 (Non-Linear Model) : 0.9988
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.2969 (days-weeks )
 Biowin4 (Primary Survey Model) : 4.1233 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.7956
 Biowin6 (MITI Non-Linear Model): 0.9069
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.6350
 Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 18.9 Pa (0.142 mm Hg)
 Log Koa (Koawin est ): 4.984
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.58E-007 
 Octanol/air (Koa) model: 2.37E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 5.72E-006 
 Mackay model : 1.27E-005 
 Octanol/air (Koa) model: 1.89E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 14.9586 E-12 cm3/molecule-sec
 Half-Life = 0.715 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 8.580 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): 9.2E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 137.1
 Log Koc: 2.137 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 5.042E-001 L/mol-sec
 Kb Half-Life at pH 8: 15.910 days 
 Kb Half-Life at pH 7: 159.104 days 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 1.305 (BCF = 20.2)
 log Kow used: 2.60 (estimated)

 Volatilization from Water:
 Henry LC: 0.000101 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 8.466 hours
 Half-Life from Model Lake : 196.5 hours (8.187 days)

 Removal In Wastewater Treatment:
 Total removal: 8.15 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 3.20 percent
 Total to Air: 4.85 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 3.06 17.1 1000 
 Water 26.5 208 1000 
 Soil 70.3 416 1000 
 Sediment 0.18 1.87e+003 0 
 Persistence Time: 259 hr




 

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