6-Methyl-2H-chromen-2-one C10H8O2 structure

C10H8O2 structure
Molecular Formula C10H8O2
Average mass 160.169 Da
Density 1.2±0.1 g/cm3
Boiling Point 304.6±21.0 °C at 760 mmHg
Flash Point 124.3±19.5 °C
Molar Refractivity 44.6±0.3 cm3
Polarizability 17.7±0.5 10-24cm3
Surface Tension 44.2±3.0 dyne/cm
Molar Volume 133.4±3.0 cm3
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      White crystal solid; coconut-like aroma Food and Agriculture Organization of the United Nations 6-Methyl-2H-1-benzopyran-2-one
      White powder Novochemy
      [NC-30265]
    • Safety:

      20/21/36/37/39 Novochemy
      [NC-30265]
      22-36/37/38 Alfa Aesar A19382
      26-36/37 Alfa Aesar A19382
      36/37/38 Novochemy
      [NC-30265]
      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A19382
      Danger Biosynth W-100287
      GHS07; GHS08 Biosynth W-100287
      GHS07; GHS09 Novochemy
      [NC-30265]
      H302; H317; H334 Biosynth W-100287
      H302-H315-H319-H335 Alfa Aesar A19382
      H332; H403 Novochemy
      [NC-30265]
      IRRITANT Matrix Scientific 075539
      P261; P280; P342+P311 Biosynth W-100287
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A19382
      P332+P313; P305+P351+P338 Novochemy
      [NC-30265]
      R52/53 Novochemy
      [NC-30265]
      Warning Alfa Aesar A19382
      Warning Novochemy
      [NC-30265]
      WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar A19382
  • Gas Chromatography
    • Retention Index (Kovats):

      1487 (estimated with error: 47) NIST Spectra mainlib_231599, replib_291139, replib_109285
      1545 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Start T: 170 C; CAS no: 92488; Active phase: LM-1; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Soares, M.F.; Monache, F.D.; Heinzen, V.E.F.; Yunes, R.A., Prediction of gas chromatographic retention indices of coumarins, J. Braz. Chem. Soc., 10(3), 1999, 189-196.) NIST Spectra nist ri
      1564 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Start T: 190 C; CAS no: 92488; Active phase: LM-1; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Soares, M.F.; Monache, F.D.; Heinzen, V.E.F.; Yunes, R.A., Prediction of gas chromatographic retention indices of coumarins, J. Braz. Chem. Soc., 10(3), 1999, 189-196.) NIST Spectra nist ri
      1574 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Start T: 210 C; CAS no: 92488; Active phase: LM-1; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Soares, M.F.; Monache, F.D.; Heinzen, V.E.F.; Yunes, R.A., Prediction of gas chromatographic retention indices of coumarins, J. Braz. Chem. Soc., 10(3), 1999, 189-196.) NIST Spectra nist ri
      1588 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Start T: 170 C; CAS no: 92488; Active phase: CBP-5; Carrier gas: H2; Phase thickness: 0.22 um; Data type: Kovats RI; Authors: Soares, M.F.; Monache, F.D.; Heinzen, V.E.F.; Yunes, R.A., Prediction of gas chromatographic retention indices of coumarins, J. Braz. Chem. Soc., 10(3), 1999, 189-196.) NIST Spectra nist ri
      1618 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 1.8 m; Column type: Packed; Start T: 170 C; CAS no: 92488; Active phase: Apiezon L; Carrier gas: N2; Substrate: Chromosorb W; Data type: Kovats RI; Authors: Arruda, A.C.; Heinzen, V.E.F.; Yunes, R.A., Relationship between Kovats retention indices and molecular connectivity indices of tetralones, coumarins and structurally related compounds, J. Chromatogr., 630, 1993, 251-256.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1545 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 92488; Active phase: OV-101; Data type: Normal alkane RI; Authors: Shibamoto, T., Retention Indices in Essential Oil Analysis, in Capillary Gas Chromatography in Essential Oil Analysis, Sandra, P.; Bicchi, C., ed(s), Hutchig Verlag, Heidelberg, New York, 1987, 259-274., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 92488; Active phase: SE-30; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
      2630 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column type: Capillary; CAS no: 92488; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Shibamoto, T., Retention Indices in Essential Oil Analysis, in Capillary Gas Chromatography in Essential Oil Analysis, Sandra, P.; Bicchi, C., ed(s), Hutchig Verlag, Heidelberg, New York, 1987, 259-274., Program type: Ramp; Column cl… (show more) ass: Standard polar; Column type: Capillary; CAS no: 92488; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 304.6±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.5±3.0 kJ/mol
Flash Point: 124.3±19.5 °C
Index of Refraction: 1.583
Molar Refractivity: 44.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.85
ACD/LogD (pH 5.5): 2.25
ACD/BCF (pH 5.5): 30.09
ACD/KOC (pH 5.5): 397.96
ACD/LogD (pH 7.4): 2.25
ACD/BCF (pH 7.4): 30.09
ACD/KOC (pH 7.4): 397.96
Polar Surface Area: 26 Å2
Polarizability: 17.7±0.5 10-24cm3
Surface Tension: 44.2±3.0 dyne/cm
Molar Volume: 133.4±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) = 2.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 305.52 (Adapted Stein & Brown method)
 Melting Pt (deg C): 57.14 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.000512 (Modified Grain method)
 MP (exp database): 76.5 deg C
 BP (exp database): 304 deg C
 Subcooled liquid VP: 0.00158 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): 1189
 log Kow used: 2.06 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 224.71 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 7.67E-006 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 9.075E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.06 (KowWin est)
 Log Kaw used: -3.504 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.564
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9001
 Biowin2 (Non-Linear Model) : 0.9955
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9106 (weeks )
 Biowin4 (Primary Survey Model) : 3.7771 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6579
 Biowin6 (MITI Non-Linear Model): 0.7451
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.2028
 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): 0.211 Pa (0.00158 mm Hg)
 Log Koa (Koawin est ): 5.564
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.42E-005 
 Octanol/air (Koa) model: 8.99E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000514 
 Mackay model : 0.00114 
 Octanol/air (Koa) model: 7.2E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 14.9311 E-12 cm3/molecule-sec
 Half-Life = 0.716 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 8.596 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec
 Half-Life = 0.546 Days (at 7E11 mol/cm3)
 Half-Life = 13.097 Hrs
 Fraction sorbed to airborne particulates (phi): 0.000826 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 236.7
 Log Koc: 2.374 

 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 = 0.886 (BCF = 7.696)
 log Kow used: 2.06 (estimated)

 Volatilization from Water:
 Henry LC: 7.67E-006 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 97.9 hours (4.079 days)
 Half-Life from Model Lake : 1174 hours (48.92 days)

 Removal In Wastewater Treatment:
 Total removal: 2.72 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.20 percent
 Total to Air: 0.43 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.836 7.43 1000 
 Water 31 360 1000 
 Soil 68 720 1000 
 Sediment 0.117 3.24e+003 0 
 Persistence Time: 412 hr




 

Click to predict properties on the Chemicalize site

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