ChemSpider 2D Image | Methyltriacetolactone | C7H8O3

Methyltriacetolactone

  • Molecular FormulaC7H8O3
  • Average mass140.137 Da
  • Monoisotopic mass140.047348 Da
  • ChemSpider ID12130

More details:






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

211-600-9 [EINECS]
2H-Pyran-2-one, 4-methoxy-6-methyl- [ACD/Index Name]
4-Methoxy-6-methyl-2H-pyran-2-on [German] [ACD/IUPAC Name]
4-Methoxy-6-methyl-2H-pyran-2-one [ACD/IUPAC Name]
4-Méthoxy-6-méthyl-2H-pyran-2-one [French] [ACD/IUPAC Name]
4-methoxy-6-methyl-2-pyrone
672-89-9 [RN]
Methyltriacetolactone
MFCD00006640 [MDL number]
[672-89-9]
More...

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

154288_ALDRICH [DBID]
BRN 0115970 [DBID]
CCRIS 4693 [DBID]
NSC 139216 [DBID]
NSC139216 [DBID]
ZINC00388336 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-41197]
    • Safety:

      20/21/22 Novochemy [NC-41197]
      20/21/36/37/39 Novochemy [NC-41197]
      GHS07; GHS09 Novochemy [NC-41197]
      H332; H403 Novochemy [NC-41197]
      P332+P313; P305+P351+P338 Novochemy [NC-41197]
      R52/53 Novochemy [NC-41197]
      Warning Novochemy [NC-41197]
  • Gas Chromatography
    • Retention Index (Kovats):

      1164 (estimated with error: 89) NIST Spectra mainlib_238982, replib_3740
    • Retention Index (Normal Alkane):

      1297 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 250 C; End time: 30 min; CAS no: 672899; Active phase: DB-1; Carrier gas: He; Phase thickness: 1.0 um; Data type: Normal alkane RI; Authors: Peppard, T.L., Volatile flavor constituents of Monstera deliciosa, J. Agric. Food Chem., 40(2), 1992, 257-262.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 280.3±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.9±3.0 kJ/mol
Flash Point: 112.6±20.0 °C
Index of Refraction: 1.492
Molar Refractivity: 35.4±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.40
ACD/LogD (pH 5.5): 0.84
ACD/BCF (pH 5.5): 2.57
ACD/KOC (pH 5.5): 68.44
ACD/LogD (pH 7.4): 0.84
ACD/BCF (pH 7.4): 2.57
ACD/KOC (pH 7.4): 68.44
Polar Surface Area: 36 Å2
Polarizability: 14.0±0.5 10-24cm3
Surface Tension: 34.0±5.0 dyne/cm
Molar Volume: 121.9±5.0 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) =  -0.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  257.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  20.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00511  (Modified Grain method)
    MP  (exp database):  83-89 deg C
    Subcooled liquid VP: 0.0183 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):  1.861e+005
       log Kow used: -0.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3969e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.48E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.063E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.41  (KowWin est)
  Log Kaw used:  -2.737  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.327
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5076
   Biowin2 (Non-Linear Model)     :   0.8414
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0210  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8648  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6536
   Biowin6 (MITI Non-Linear Model):   0.7140
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4445
 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):  2.44 Pa (0.0183 mm Hg)
  Log Koa (Koawin est  ): 2.327
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.23E-006 
       Octanol/air (Koa) model:  5.21E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.44E-005 
       Mackay model           :  9.84E-005 
       Octanol/air (Koa) model:  4.17E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 119.2656 E-12 cm3/molecule-sec
      Half-Life =     0.090 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.076 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    26.324999 E-17 cm3/molecule-sec
      Half-Life =     0.044 Days (at 7E11 mol/cm3)
      Half-Life =      1.045 Hrs
   Fraction sorbed to airborne particulates (phi): 7.14E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.41 (estimated)

 Volatilization from Water:
    Henry LC:  4.48E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      16.68  hours
    Half-Life from Model Lake :      281.2  hours   (11.72 days)

 Removal In Wastewater Treatment:
    Total removal:               4.17  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.72  percent
    Total to Air:                2.36  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.184           0.703        1000       
   Water     50.3            360          1000       
   Soil      49.4            720          1000       
   Sediment  0.0923          3.24e+003    0          
     Persistence Time: 265 hr




                    

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