ChemSpider 2D Image | Methyl-4-Methoxy Salicylate | C9H10O4

Methyl-4-Methoxy Salicylate

  • Molecular FormulaC9H10O4
  • Average mass182.173 Da
  • Monoisotopic mass182.057907 Da
  • ChemSpider ID71833

More details:






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

1OVR BQ DO1 [WLN]
2-Hydroxy-4-méthoxybenzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 2-hydroxy-4-methoxy-, methyl ester [ACD/Index Name]
Methyl 2-hydroxy-4-methoxybenzoate [ACD/IUPAC Name]
Methyl-2-hydroxy-4-methoxybenzoat [German] [ACD/IUPAC Name]
Methyl-4-Methoxy Salicylate
[5446-02-6]
226-657-5 [EINECS]
2-Hydroxy-4-methoxybenzoic acid methyl ester
2-HYDROXY-4-METHOXY-BENZOIC ACID METHYL ESTER
More...

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

173681_ALDRICH [DBID]
MFCD00008424 [DBID]
NSC17154 [DBID]
ZINC00388438 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1470 (estimated with error: 89) NIST Spectra mainlib_134778, replib_107376, replib_237839
    • Retention Index (Normal Alkane):

      1400 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40 0C (2 min) ^ 4 0C/min -> 180 0C ^ 20 0C/min -> 220 0C (1 min); CAS no: 5446026; Active phase: CB-1; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kannaste, A.; Vongvanich, N.; Borg-Karlson, A.-K., Infestation by a Nalepella species induces emissions of alpha- and beta-farnesenes, (-)-linalool and aromatic compounds in Norway spruce clones of different susceptibility to the large pine weevil, Anthropod-Plant Interactions, 2, 2008, 31-41.) NIST Spectra nist ri
      1426 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 60 C; End T: 230 C; Start time: 2 min; CAS no: 5446026; Active phase: CP Sil 5 CB; Carrier gas: He; Data type: Normal alkane RI; Authors: Jayasekara, T.K.; Stevenson, P.C.; Belmain, S.R.; Farman, D.I.; Hall, D.R., Identification of methyl salicylate as the principal volatile component in the methanol extract of root bark of Securidaca longepedunculata Fers, J. Mass Spectrom., 37, 2002, 577-580.) NIST Spectra nist ri
      1428 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 250 C; CAS no: 5446026; Active phase: Optima-1; Carrier gas: He; Phase thickness: 0.35 um; Data type: Normal alkane RI; Authors: Lognay, G.; Marlier, M.; Seck, D.; Haubruge, E., The occurrence of 2-hydroxy-6-methoxybenzoic acid methyl ester in Securidaca longepedunculata Fresen root bark, Biotechnol. Agron. Soc. Environ., 4(2), 2000, 107-110.) NIST Spectra nist ri
      2217 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 60 C; End T: 230 C; Start time: 2 min; CAS no: 5446026; Active phase: CP-Wax 52CB; Carrier gas: He; Data type: Normal alkane RI; Authors: Jayasekara, T.K.; Stevenson, P.C.; Belmain, S.R.; Farman, D.I.; Hall, D.R., Identification of methyl salicylate as the principal volatile component in the methanol extract of root bark of Securidaca longepedunculata Fers, J. Mass Spectrom., 37, 2002, 577-580.) NIST Spectra nist ri
    • Retention Index (Linear):

      1490.8 (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: 5446026; 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: 1.2±0.1 g/cm3
Boiling Point: 288.6±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.9±3.0 kJ/mol
Flash Point: 113.9±15.3 °C
Index of Refraction: 1.534
Molar Refractivity: 46.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.43
ACD/LogD (pH 5.5): 2.40
ACD/BCF (pH 5.5): 39.45
ACD/KOC (pH 5.5): 483.08
ACD/LogD (pH 7.4): 2.40
ACD/BCF (pH 7.4): 39.04
ACD/KOC (pH 7.4): 478.12
Polar Surface Area: 56 Å2
Polarizability: 18.5±0.5 10-24cm3
Surface Tension: 43.1±3.0 dyne/cm
Molar Volume: 149.8±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) =  2.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  285.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  73.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000519  (Modified Grain method)
    Subcooled liquid VP: 0.00148 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):  1042
       log Kow used: 2.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2394.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.69E-007  atm-m3/mole
   Group Method:   1.81E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.194E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.68  (KowWin est)
  Log Kaw used:  -4.959  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.639
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0827
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9351  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9307  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7988
   Biowin6 (MITI Non-Linear Model):   0.8725
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8212
 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):  0.197 Pa (0.00148 mm Hg)
  Log Koa (Koawin est  ): 7.639
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.52E-005 
       Octanol/air (Koa) model:  1.07E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000549 
       Mackay model           :  0.00121 
       Octanol/air (Koa) model:  0.000855 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 119.2736 E-12 cm3/molecule-sec
      Half-Life =     0.090 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.076 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000882 (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 :  4.196E-002  L/mol-sec
  Kb Half-Life at pH 8:     191.198  days   
  Kb Half-Life at pH 7:       5.235  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.367 (BCF = 23.28)
       log Kow used: 2.68 (estimated)

 Volatilization from Water:
    Henry LC:  2.69E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2939  hours   (122.5 days)
    Half-Life from Model Lake : 3.218E+004  hours   (1341 days)

 Removal In Wastewater Treatment:
    Total removal:               3.74  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.62  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.215           2.15         1000       
   Water     26.2            360          1000       
   Soil      73.3            720          1000       
   Sediment  0.247           3.24e+003    0          
     Persistence Time: 457 hr




                    

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