PLANNED MAINTENANCE

There will be scheduled maintenance work beginning on Wednesday 26th February 2020 from 11:00 AM through to 12.00 PM (GMT).

During this time, you may not be able to log into ChemSpider. We apologise for any inconvenience this might cause and thank you for your patience.


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]
More...
  • 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, https://www.ebi.ac.uk/chebi/searchId.do?chebiId=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




                    

Click to predict properties on the Chemicalize site






Advertisement