Methyl-4-Methoxy Salicylate C9H10O4 structure

C9H10O4 structure
Molecular Formula C9H10O4
Average mass 182.173 Da
Density 1.2±0.1 g/cm3
Boiling Point 288.6±20.0 °C at 760 mmHg
Flash Point 113.9±15.3 °C
Molar Refractivity 46.6±0.3 cm3
Polarizability 18.5±0.5 10-24cm3
Surface Tension 43.1±3.0 dyne/cm
Molar Volume 149.8±3.0 cm3
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy
      [NC-46381]
    • Safety:

      20/21/22 Novochemy
      [NC-46381]
      20/21/36/37/39 Novochemy
      [NC-46381]
      26-37-60 Alfa Aesar L03855
      36/37/38 Alfa Aesar L03855
      GHS07 Biosynth W-105622
      GHS07; GHS09 Novochemy
      [NC-46381]
      H315; H319; H335 Biosynth W-105622
      H315-H319-H335 Alfa Aesar L03855
      H332; H403 Novochemy
      [NC-46381]
      IRRITANT Alfa Aesar L03855
      Irritant SynQuest 2629-1-W6, 65376
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy
      [NC-46381]
      P261; P305+P351+P338 Biosynth W-105622
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar L03855
      R52/2459 Novochemy
      [NC-46381]
      Warning Alfa Aesar L03855
      Warning Biosynth W-105622
      Warning Novochemy
      [NC-46381]
      WARNING: Irritates lungs, eyes, skin Alfa Aesar L03855
  • 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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