ChemSpider 2D Image | 2699 | C10H8O2

2699

  • Molecular FormulaC10H8O2
  • Average mass160.169 Da
  • Monoisotopic mass160.052429 Da
  • ChemSpider ID6825

More details:






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

215-592-8 [EINECS]
2699
2H-1-Benzopyran-2-one, 6-methyl- [ACD/Index Name]
38445-23-7 [RN]
6-Methyl-2H-1-benzopyran-2-one
6-Methyl-2H-chromen-2-on [German] [ACD/IUPAC Name]
6-Methyl-2H-chromen-2-one [ACD/IUPAC Name]
6-Méthyl-2H-chromén-2-one [French] [ACD/IUPAC Name]
6-Methylcoumarin
92-48-8 [RN]
More...

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

EHP8W0L01A [DBID]
AI3-02442 [DBID]
AIDS124013 [DBID]
AIDS-124013 [DBID]
BRN 0004222 [DBID]
CCRIS 3593 [DBID]
CCRIS 4693 [DBID]
FEMA No. 2699 [DBID]
HSDB 4360 [DBID]
M36203_ALDRICH [DBID]
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  • 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
    • Chemical Class:

      A member of the class of coumarins that is coumarin in which the hydrogen at position 6 is replaced by a methyl group. ChEBI CHEBI:563586
  • 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




                    

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