METHYL 2,6-DIHYDROXY-4-METHYLBENZOATE C9H10O4 structure

C9H10O4 structure
Molecular Formula C9H10O4
Average mass 182.173 Da
Density 1.3±0.1 g/cm3
Boiling Point 277.7±35.0 °C at 760 mmHg
Flash Point 108.5±19.4 °C
Molar Refractivity 46.6±0.3 cm3
Polarizability 18.5±0.5 10-24cm3
Surface Tension 53.5±3.0 dyne/cm
Molar Volume 140.5±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy
      [NC-33807]
    • Safety:

      20/21/22 Novochemy
      [NC-33807]
      20/21/36/37/39 Novochemy
      [NC-33807]
      GHS07; GHS09 Novochemy
      [NC-33807]
      H332; H403 Novochemy
      [NC-33807]
      IRRITANT Matrix Scientific 044188
      Irritant SynQuest 2729-1-37
      P301+P310; P337+P313 Novochemy
      [NC-33807]
      Warning Novochemy
      [NC-33807]
      Xn Novochemy
      [NC-33807]
  • Gas Chromatography
    • Retention Index (Kovats):

      1615 (estimated with error: 89) NIST Spectra mainlib_238206
    • Retention Index (Normal Alkane):

      1474 (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: 16846109; 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

Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 277.7±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.7±3.0 kJ/mol
Flash Point: 108.5±19.4 °C
Index of Refraction: 1.578
Molar Refractivity: 46.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.75
ACD/LogD (pH 5.5): 2.75
ACD/BCF (pH 5.5): 72.55
ACD/KOC (pH 5.5): 747.18
ACD/LogD (pH 7.4): 2.75
ACD/BCF (pH 7.4): 71.76
ACD/KOC (pH 7.4): 739.04
Polar Surface Area: 67 Å2
Polarizability: 18.5±0.5 10-24cm3
Surface Tension: 53.5±3.0 dyne/cm
Molar Volume: 140.5±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) = 2.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 314.50 (Adapted Stein & Brown method)
 Melting Pt (deg C): 108.17 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.54E-005 (Modified Grain method)
 Subcooled liquid VP: 0.000101 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): 1070
 log Kow used: 2.67 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 8772.7 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 : 6.57E-007 atm-m3/mole
 Group Method: 2.94E-013 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 3.450E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.67 (KowWin est)
 Log Kaw used: -4.571 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 7.241
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.1213
 Biowin2 (Non-Linear Model) : 0.9990
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9747 (weeks )
 Biowin4 (Primary Survey Model) : 3.8247 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.7007
 Biowin6 (MITI Non-Linear Model): 0.7784
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5272
 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): 0.0135 Pa (0.000101 mm Hg)
 Log Koa (Koawin est ): 7.241
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.000223 
 Octanol/air (Koa) model: 4.28E-006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.00798 
 Mackay model : 0.0175 
 Octanol/air (Koa) model: 0.000342 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 200.6336 E-12 cm3/molecule-sec
 Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.640 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 0.0127 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 343.2
 Log Koc: 2.536 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 2.031E-002 L/mol-sec
 Kb Half-Life at pH 8: 1.081 years 
 Kb Half-Life at pH 7: 10.812 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 1.356 (BCF = 22.72)
 log Kow used: 2.67 (estimated)

 Volatilization from Water:
 Henry LC: 6.57E-007 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1204 hours (50.17 days)
 Half-Life from Model Lake : 1.325E+004 hours (552.1 days)

 Removal In Wastewater Treatment:
 Total removal: 3.72 percent
 Total biodegradation: 0.11 percent
 Total sludge adsorption: 3.58 percent
 Total to Air: 0.04 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.135 1.28 1000 
 Water 26.6 360 1000 
 Soil 73 720 1000 
 Sediment 0.246 3.24e+003 0 
 Persistence Time: 449 hr




 

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