ChemSpider 2D Image | Methyl 2,6-Dimethoxybenzate | C10H12O4

Methyl 2,6-Dimethoxybenzate

  • Molecular FormulaC10H12O4
  • Average mass196.200 Da
  • Monoisotopic mass196.073563 Da
  • ChemSpider ID121087

More details:






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

2,6-Diméthoxybenzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 2,6-dimethoxy-, methyl ester [ACD/Index Name]
Methyl 2,6-Dimethoxybenzate
Methyl 2,6-dimethoxybenzoate [ACD/IUPAC Name]
Methyl-2,6-dimethoxybenzoat [German] [ACD/IUPAC Name]
2,6-Dihydroxybenzoic acid, dimethyl ether, methyl ester
2,6-DIMETHOXYBENZOIC ACID METHYL ESTER
2065-27-2 [RN]
methyl2,6-dimethoxybenzoate
methyl-2,6-dimethoxybenzoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

470694_ALDRICH [DBID]
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1439 (estimated with error: 89) NIST Spectra mainlib_352804, replib_8694
    • Retention Index (Linear):

      1536.3 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: Multi-step temperature program; T(initial)=60C; T(final)=270C; CAS no: 2065272; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Tret'yakov, K.V., Retention Data. NIST Mass Spectrometry Data Center., 2008.) 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: 295.0±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.5±3.0 kJ/mol
Flash Point: 128.0±21.8 °C
Index of Refraction: 1.498
Molar Refractivity: 51.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.77
ACD/LogD (pH 5.5): 2.20
ACD/BCF (pH 5.5): 27.52
ACD/KOC (pH 5.5): 373.33
ACD/LogD (pH 7.4): 2.20
ACD/BCF (pH 7.4): 27.52
ACD/KOC (pH 7.4): 373.33
Polar Surface Area: 45 Å2
Polarizability: 20.4±0.5 10-24cm3
Surface Tension: 34.7±3.0 dyne/cm
Molar Volume: 175.3±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) =  1.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  270.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  55.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00481  (Modified Grain method)
    Subcooled liquid VP: 0.00929 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):  913.9
       log Kow used: 1.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1114.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.21E-007  atm-m3/mole
   Group Method:   1.20E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.359E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.99  (KowWin est)
  Log Kaw used:  -5.306  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.296
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0921
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7896  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9479  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8885
   Biowin6 (MITI Non-Linear Model):   0.9146
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8390
 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):  1.24 Pa (0.00929 mm Hg)
  Log Koa (Koawin est  ): 7.296
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.42E-006 
       Octanol/air (Koa) model:  4.85E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.75E-005 
       Mackay model           :  0.000194 
       Octanol/air (Koa) model:  0.000388 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  78.0707 E-12 cm3/molecule-sec
      Half-Life =     0.137 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.644 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000141 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  40.94
      Log Koc:  1.612 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.832 (BCF = 6.797)
       log Kow used: 1.99 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      69.77  hours   (2.907 days)
    Half-Life from Model Lake :      878.6  hours   (36.61 days)

 Removal In Wastewater Treatment:
    Total removal:               2.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.13  percent
    Total to Air:                0.66  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.418           3.29         1000       
   Water     31.9            360          1000       
   Soil      67.5            720          1000       
   Sediment  0.111           3.24e+003    0          
     Persistence Time: 399 hr




                    

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