Hydroxytyrosol C8H10O3 structure

C8H10O3 structure
Molecular Formula C8H10O3
Average mass 154.163 Da
Density 1.3±0.1 g/cm3
Boiling Point 355.4±27.0 °C at 760 mmHg
Flash Point 182.6±18.3 °C
Molar Refractivity 41.1±0.3 cm3
Polarizability 16.3±0.5 10-24cm3
Surface Tension 64.6±3.0 dyne/cm
Molar Volume 116.6±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy
      [NC-07422]
    • Safety:

      20/21/22 Novochemy
      [NC-07422]
      20/21/36/37/39 Novochemy
      [NC-07422]
      GHS07 Biosynth Q-100040
      GHS07; GHS09 Novochemy
      [NC-07422]
      H315; H319; H335 Biosynth Q-100040
      H332; H403 Novochemy
      [NC-07422]
      Harmful/Irritant/Air Sensitive/Store under Argon/Store at -20°C SynQuest 2705-1-01
      Irritant SynQuest 2705-1-01
      P261; P280; P302+P352; P304+P340; P305+P351+P338; P312 Biosynth Q-100040
      P332+P313; P305+P351+P338 Novochemy
      [NC-07422]
      R52/53 Novochemy
      [NC-07422]
      U/A LKT Labs
      [D3431]
      Warning Biosynth Q-100040
      Warning Novochemy
      [NC-07422]
      Xi Abblis Chemicals AB1008514

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

Density: 1.3±0.1 g/cm3
Boiling Point: 355.4±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 63.4±3.0 kJ/mol
Flash Point: 182.6±18.3 °C
Index of Refraction: 1.623
Molar Refractivity: 41.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.02
ACD/LogD (pH 5.5): 0.31
ACD/BCF (pH 5.5): 1.02
ACD/KOC (pH 5.5): 35.25
ACD/LogD (pH 7.4): 0.31
ACD/BCF (pH 7.4): 1.01
ACD/KOC (pH 7.4): 35.02
Polar Surface Area: 61 Å2
Polarizability: 16.3±0.5 10-24cm3
Surface Tension: 64.6±3.0 dyne/cm
Molar Volume: 116.6±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) = 0.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 321.13 (Adapted Stein & Brown method)
 Melting Pt (deg C): 109.74 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 5.07E-006 (Modified Grain method)
 Subcooled liquid VP: 3.45E-005 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): 2.716e+005
 log Kow used: 0.61 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.12E-015 atm-m3/mole
 Group Method: 1.54E-015 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 3.787E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.61 (KowWin est)
 Log Kaw used: -12.894 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 13.504
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.1192
 Biowin2 (Non-Linear Model) : 0.9870
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0564 (weeks )
 Biowin4 (Primary Survey Model) : 3.7656 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5615
 Biowin6 (MITI Non-Linear Model): 0.6729
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.7482
 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): 0.0046 Pa (3.45E-005 mm Hg)
 Log Koa (Koawin est ): 13.504
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.000652 
 Octanol/air (Koa) model: 7.83 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.023 
 Mackay model : 0.0496 
 Octanol/air (Koa) model: 0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 62.6009 E-12 cm3/molecule-sec
 Half-Life = 0.171 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 2.050 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 0.0363 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 77.35
 Log Koc: 1.888 

 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 = 0.500 (BCF = 3.162)
 log Kow used: 0.61 (estimated)

 Volatilization from Water:
 Henry LC: 1.54E-015 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 4.721E+011 hours (1.967E+010 days)
 Half-Life from Model Lake : 5.15E+012 hours (2.146E+011 days)

 Removal In Wastewater Treatment:
 Total removal: 1.86 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.77 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 3.64e-008 4.1 1000 
 Water 37 360 1000 
 Soil 63 720 1000 
 Sediment 0.0702 3.24e+003 0 
 Persistence Time: 593 hr




 

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