ChemSpider 2D Image | Methyl3-methoxy-4-methylbenzoate | C10H12O3

Methyl3-methoxy-4-methylbenzoate

  • Molecular FormulaC10H12O3
  • Average mass180.201 Da
  • Monoisotopic mass180.078644 Da
  • ChemSpider ID513874

More details:






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

3-Méthoxy-4-méthylbenzoate de méthyle [French] [ACD/IUPAC Name]
3-methoxy-4-methylbenzoic acid methyl ester
Benzoic acid, 3-methoxy-4-methyl-, methyl ester [ACD/Index Name]
Methyl 3-methoxy-4-methylbenzoate [ACD/IUPAC Name]
Methyl-3-methoxy-4-methylbenzoat [German] [ACD/IUPAC Name]
Methyl3-methoxy-4-methylbenzoate
3556-83-0 [RN]
Benzoic acid, 4-methyl-3-methoxy, methyl ester
BR-72969
Methyl 3-methoxy-p-toluate
More...

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

528781_ALDRICH [DBID]
ZINC00403470 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      white powder Novochemy [NC-30838]
    • Safety:

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar B22695
      IRRITANT Matrix Scientific 070798
  • Gas Chromatography
    • Retention Index (Kovats):

      1363 (estimated with error: 89) NIST Spectra mainlib_136848
    • Retention Index (Normal Alkane):

      1426.6 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 240 C; CAS no: 3556830; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Moldoveanu, S.C., Pyrolysis GC/MS, present and future (recent past and present needs), J. Microcolumn Sep., 13(3), 2001, 102-125.) 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: 257.4±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.5±3.0 kJ/mol
Flash Point: 101.8±16.4 °C
Index of Refraction: 1.503
Molar Refractivity: 49.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.54
ACD/LogD (pH 5.5): 2.68
ACD/BCF (pH 5.5): 63.65
ACD/KOC (pH 5.5): 680.38
ACD/LogD (pH 7.4): 2.68
ACD/BCF (pH 7.4): 63.65
ACD/KOC (pH 7.4): 680.38
Polar Surface Area: 36 Å2
Polarizability: 19.6±0.5 10-24cm3
Surface Tension: 34.6±3.0 dyne/cm
Molar Volume: 167.6±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) =  2.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  252.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  39.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.017  (Modified Grain method)
    Subcooled liquid VP: 0.023 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):  438.6
       log Kow used: 2.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  649.04 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.27E-006  atm-m3/mole
   Group Method:   1.58E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.191E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.46  (KowWin est)
  Log Kaw used:  -4.032  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.492
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0225
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8082  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8253  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7819
   Biowin6 (MITI Non-Linear Model):   0.8580
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3687
 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):  3.07 Pa (0.023 mm Hg)
  Log Koa (Koawin est  ): 6.492
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.78E-007 
       Octanol/air (Koa) model:  7.62E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.53E-005 
       Mackay model           :  7.83E-005 
       Octanol/air (Koa) model:  6.1E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.0136 E-12 cm3/molecule-sec
      Half-Life =     1.525 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.300 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.68E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  91.24
      Log Koc:  1.960 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.629E-002  L/mol-sec
  Kb Half-Life at pH 8:     221.046  days   
  Kb Half-Life at pH 7:       6.052  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.191 (BCF = 15.54)
       log Kow used: 2.46 (estimated)

 Volatilization from Water:
    Henry LC:  1.58E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      51.11  hours   (2.13 days)
    Half-Life from Model Lake :      670.2  hours   (27.92 days)

 Removal In Wastewater Treatment:
    Total removal:               3.83  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.87  percent
    Total to Air:                0.86  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.77            36.6         1000       
   Water     26.7            360          1000       
   Soil      70.3            720          1000       
   Sediment  0.175           3.24e+003    0          
     Persistence Time: 442 hr




                    

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