ChemSpider 2D Image | mesityl methyl ether | C10H14O

mesityl methyl ether

  • Molecular FormulaC10H14O
  • Average mass150.218 Da
  • Monoisotopic mass150.104462 Da
  • ChemSpider ID70051

More details:






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

2-Methoxy-1,3,5-trimethylbenzene [ACD/IUPAC Name]
2-Méthoxy-1,3,5-triméthylbenzène [French] [ACD/IUPAC Name]
2-Methoxy-1,3,5-trimethylbenzol [German] [ACD/IUPAC Name]
Anisole, 2,4,6-trimethyl-
Benzene, 2-methoxy-1,3,5-trimethyl- [ACD/Index Name]
mesityl methyl ether
[4028-66-4]
2,4,6-Trimethylanisole
2-Methoxy-1,3,5-trimethylbenzene, Methyl 2,4,6-trimethylphenyl ether, 2-Methoxymesitylene
2-Methoxy-1,3,5-trimethylbenzene; Methyl 2,4,6-trimethylphenyl ether; 2-Methoxymesitylene
More...

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

ZINC02598023 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1209 (estimated with error: 68) NIST Spectra mainlib_39244, replib_110388
      1159 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 100 C; CAS no: 4028664; Active phase: Apiezon L; Substrate: Chromatone N AW DNCS; Data type: Kovats RI; Authors: Bogoslovsky, Yu.N.; Anvaer, B.I.; Vigdergauz, M.S., Chromatographic constants in gas chromatography (in Russian), Standards Publ. House, Moscow, 1978, 192.) NIST Spectra nist ri
      1178 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 150 C; CAS no: 4028664; Active phase: Apiezon L; Substrate: Chromatone N AW DNCS; Data type: Kovats RI; Authors: Bogoslovsky, Yu.N.; Anvaer, B.I.; Vigdergauz, M.S., Chromatographic constants in gas chromatography (in Russian), Standards Publ. House, Moscow, 1978, 192.) NIST Spectra nist ri
    • Retention Index (Linear):

      1170 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 4028664; Active phase: HP-5; Data type: Linear RI; Authors: Kunzel, H.; Breuer, K.; Mayer, F.; Sedlbauer, K., Luftqualitat und Zufriedenheit - Verbesserung von Innenraumluftqualitat und Nutzerzufriedenheit durch Materialgeruchsverbesserung, WKSB : Zeitschrift fur Warmeschutz, Kalteschutz, Schallschutz, Brandschutz, 57, 2006, 49-57.) NIST Spectra nist ri
      1417 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 230 C; CAS no: 4028664; Active phase: DB-Wax; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Shimoda, M.; Shigematsu, H.; Shiratsuchi, H.; Osajima, Y., Comparison of the odor concentrates by SDE and adsorptive column method from green tea infusion, J. Agric. Food Chem., 43, 1995, 1616-1620.) 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: 205.8±9.0 °C at 760 mmHg
Vapour Pressure: 0.4±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.4±3.0 kJ/mol
Flash Point: 74.0±8.0 °C
Index of Refraction: 1.496
Molar Refractivity: 47.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.51
ACD/LogD (pH 5.5): 3.34
ACD/BCF (pH 5.5): 204.04
ACD/KOC (pH 5.5): 1566.42
ACD/LogD (pH 7.4): 3.34
ACD/BCF (pH 7.4): 204.04
ACD/KOC (pH 7.4): 1566.42
Polar Surface Area: 9 Å2
Polarizability: 18.8±0.5 10-24cm3
Surface Tension: 29.1±3.0 dyne/cm
Molar Volume: 162.3±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) =  3.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  211.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  12.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.204  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  50.8
       log Kow used: 3.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  32.159 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.28E-004  atm-m3/mole
   Group Method:   5.35E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.937E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.72  (KowWin est)
  Log Kaw used:  -1.757  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.477
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9719
   Biowin2 (Non-Linear Model)     :   0.9923
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5845  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5025  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6017
   Biowin6 (MITI Non-Linear Model):   0.6666
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3716
 Ready Biodegradability Prediction:   NO

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

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  25.1 Pa (0.188 mm Hg)
  Log Koa (Koawin est  ): 5.477
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.2E-007 
       Octanol/air (Koa) model:  7.36E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.32E-006 
       Mackay model           :  9.57E-006 
       Octanol/air (Koa) model:  5.89E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.2458 E-12 cm3/molecule-sec
      Half-Life =     0.342 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.108 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.95E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  521.4
      Log Koc:  2.717 

 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 = 2.161 (BCF = 144.9)
       log Kow used: 3.72 (estimated)

 Volatilization from Water:
    Henry LC:  0.00535 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.385  hours
    Half-Life from Model Lake :      117.9  hours   (4.912 days)

 Removal In Wastewater Treatment:
    Total removal:              71.60  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:    13.39  percent
    Total to Air:               58.10  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.45            8.22         1000       
   Water     15.8            900          1000       
   Soil      80.8            1.8e+003     1000       
   Sediment  1.93            8.1e+003     0          
     Persistence Time: 509 hr




                    

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