Tyrosol C8H10O2 structure

C8H10O2 structure
Molecular Formula C8H10O2
Average mass 138.164 Da
Density 1.2±0.1 g/cm3
Boiling Point 287.8±15.0 °C at 760 mmHg
Flash Point 143.2±15.0 °C
Molar Refractivity 39.2±0.3 cm3
Polarizability 15.5±0.5 10-24cm3
Surface Tension 50.9±3.0 dyne/cm
Molar Volume 118.2±3.0 cm3
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      White powder Novochemy
      [NC-29858]
    • Safety:

      20/21/36/37/39 Novochemy
      [NC-29858]
      26-37 Alfa Aesar A14891
      36/37/38 Alfa Aesar A14891
      36/37/38 Novochemy
      [NC-29858]
      GHS07 Biosynth Q-200485
      GHS07; GHS09 Novochemy
      [NC-29858]
      H304; H332; H403 Novochemy
      [NC-29858]
      H315; H319; H335 Biosynth Q-200485
      H315-H319-H335 Alfa Aesar A14891
      IRRITANT Matrix Scientific 074264
      Irritant SynQuest 2704-1-X4, 67996
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy
      [NC-29858]
      P261; P280; P302+P352; P304+P340; P305+P351+P338; P312 Biosynth Q-200485
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A14891
      R22 Novochemy
      [NC-29858]
      Warning Alfa Aesar A14891
      Warning Biosynth Q-200485
      Warning Novochemy
      [NC-29858]
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A14891
      Xi Abblis Chemicals AB1004194
    • Target Organs:

      Others TargetMol T2861
    • Bio Activity:

      Others TargetMol T2861
  • Gas Chromatography
    • Retention Index (Kovats):

      1356 (estimated with error: 89) NIST Spectra mainlib_235320, replib_92403, replib_253196
    • Retention Index (Normal Alkane):

      1490 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 50 C; End T: 200 C; CAS no: 501940; Active phase: Optima 1; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Fons, F.; Rapior, S.; Gargadennec, A.; Andary, C.; Bessiere, J.-M., Volatile components of Plantago lanceolata (Plantaginaceae), Acta bot. Gallica, 145(4), 1998, 265-269.) NIST Spectra nist ri
      1451 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40C(3min)=> 2C/min=>180C=>10C/min=>250C(5min); CAS no: 501940; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Alissandrakis, E.; Kibaris, A.C.; Tarantilis, P.A.; Harizanis, P.C.; Polissiou, M., Flavour compounds of Greek cotton honey, J. Sci. Food Agric., 85, 2005, 1444-1452.) NIST Spectra nist ri
      1478 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 100 C; End T: 250 C; CAS no: 501940; Active phase: SPB-5; Carrier gas: He; Data type: Normal alkane RI; Authors: Kilic, A.; Kollmannsberger, H.; Nitz, S., Glycosidically bound volatiles and flavor precursors in Laurus nobilis L., J. Agric. Food Chem., 53, 2005, 2231-2235.) NIST Spectra nist ri
      1427 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 250 C; CAS no: 501940; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Guntert, M.; Rapp, A.; Takeoka, G.R.; Jennings, W., HRGC and HRGC-MS applied to wine constituents of lower volatility, Z. Lebensm. Unters. Forsch., 182(3), 1986, 200-204.) NIST Spectra nist ri
    • Retention Index (Linear):

      3012 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 60C(3min) => 2C/min =>220C=>3C/min =>245C (20min); CAS no: 501940; Active phase: DB-Wax; Carrier gas: H2; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Selli, S.; Cabaroglu, T.; Canbas, A.; Erten, H.; Nurgel, C.; Lepoutre, J.P.; Gunata, Z., Volatile composition of red wine from cv. Kalecik Karasi grown in central Anatolia, Food Chem., 85, 2004, 207-213., Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 60C(3min) =>2C/min =>220C=>3C/min=> 245C(20min); CAS no: 501940; Active phase: DB-Wax; Carrier gas: H2; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Selli, S.; Canbas, A.; Cabaroglu, T.; Erten, H.; Lepoutre, J.-P.; Gunata, Z., Effect of skin contact on the free and bound aroma compounds of the white wine of Vitis vinifera L. cv Narince, Food Control, 17, 2006, 75-82., Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 60C(3min)=>2C/min=>220C=>3C/min=>245C (20min); CAS no: 501940; Active phase: DB-Wax; Carrier gas: H2; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Selli, S.; Canbas, A.; Cabaroglu, T.; Erten, H.; Gunata, Z., Aroma components of cv. Muscat of Bornova wines and influence of skin contact treatment, Food Chem., 94, 2006, 319-326.) NIST Spectra nist ri
      2999 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Description: 40C (8min) => 3C/min => 180C => 20C/min => 230C; CAS no: 501940; Active phase: Carbowax 20M; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Boido, E.; Lloret, A.; Medina, K.; Farina, L.; Carrau, f.; Versini, G.; Dellacassa, E., Aroma composition of Vitis vinifera Cv. Tannat: the typical red wine from Uruguay, J. Agric. Food Chem., 51, 2003, 5408-5413., Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 245 C; End time: 20 min; Start time: 3 min; CAS no: 501940; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Wirth, J.; Guo, W.; Baumes, R.; Gunata, Z., Volatile compounds released by enzymatic hydrolysis of glycoconjugates of leaves and grape berries from Vitis vinifera muscat of Alexandria and Shiraz cultivars, J. Agric. Food Chem., 49, 2001, 2917-2923.) NIST Spectra nist ri
      2985 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 245 C; End time: 20 min; Start time: 3 min; CAS no: 501940; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Bureau, S.M.; Baumes, R.L.; Razungles, A.J., Effects of vine or bunch shading on the glycosylated flavor precursors in grapes of Vitis vinifera L. Cv. Syrah, J. Agric. Food Chem., 48, 2000, 1290-1297.) NIST Spectra nist ri
      2978 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 220 C; CAS no: 501940; Active phase: CP-Wax 58CB; Carrier gas: He; Phase thickness: 0.22 um; Data type: Linear RI; Authors: Pabst, A.; Barron, D.; Etievant, P.; Schreier, P., Studies on the enzymatic hydrolysis of bound aroma constituents from raspberry fruit pulp, J. Agric. Food Chem., 39(1), 1991, 173-175.) 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: 287.8±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 55.7±3.0 kJ/mol
Flash Point: 143.2±15.0 °C
Index of Refraction: 1.578
Molar Refractivity: 39.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.62
ACD/LogD (pH 5.5): 0.97
ACD/BCF (pH 5.5): 3.24
ACD/KOC (pH 5.5): 80.72
ACD/LogD (pH 7.4): 0.97
ACD/BCF (pH 7.4): 3.23
ACD/KOC (pH 7.4): 80.58
Polar Surface Area: 40 Å2
Polarizability: 15.5±0.5 10-24cm3
Surface Tension: 50.9±3.0 dyne/cm
Molar Volume: 118.2±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) = 1.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 277.07 (Adapted Stein & Brown method)
 Melting Pt (deg C): 67.32 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.000137 (Modified Grain method)
 MP (exp database): 90 deg C
 Subcooled liquid VP: 0.000581 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): 1.238e+005
 log Kow used: 1.09 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 3.4088e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.00E-011 atm-m3/mole
 Group Method: 1.25E-011 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.012E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.09 (KowWin est)
 Log Kaw used: -8.911 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 10.001
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.0110
 Biowin2 (Non-Linear Model) : 0.9747
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0353 (weeks )
 Biowin4 (Primary Survey Model) : 3.7490 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5530
 Biowin6 (MITI Non-Linear Model): 0.6932
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5721
 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): 0.0775 Pa (0.000581 mm Hg)
 Log Koa (Koawin est ): 10.001
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.87E-005 
 Octanol/air (Koa) model: 0.00246 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.0014 
 Mackay model : 0.00309 
 Octanol/air (Koa) model: 0.164 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 46.0529 E-12 cm3/molecule-sec
 Half-Life = 0.232 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 2.787 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 0.00224 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 46.79
 Log Koc: 1.670 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = -0.513 (BCF = 0.3066)
 log Kow used: 1.09 (estimated)

 Volatilization from Water:
 Henry LC: 1.25E-011 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 5.506E+007 hours (2.294E+006 days)
 Half-Life from Model Lake : 6.006E+008 hours (2.503E+007 days)

 Removal In Wastewater Treatment:
 Total removal: 1.90 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.80 percent
 Total to Air: 0.00 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.000278 5.58 1000 
 Water 33.8 360 1000 
 Soil 66.1 720 1000 
 Sediment 0.069 3.24e+003 0 
 Persistence Time: 615 hr




 

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