3-Hydroxymethyl-phenol C7H8O2 structure

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C7H8O2 structure
Molecular Formula C7H8O2
Average mass 124.137 Da
Density 1.2±0.1 g/cm3
Boiling Point 289.2±15.0 °C at 760 mmHg
Flash Point 147.3±15.0 °C
Molar Refractivity 34.6±0.3 cm3
Polarizability 13.7±0.5 10-24cm3
Surface Tension 54.2±3.0 dyne/cm
Molar Volume 101.7±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      72 °C TCI H0918
      69-72 °C Alfa Aesar
      67-71 °C Merck Millipore 4746, 841463
      72 °C Jean-Claude Bradley Open Melting Point Dataset 13591
      73 °C Jean-Claude Bradley Open Melting Point Dataset 22515
      71 °C Jean-Claude Bradley Open Melting Point Dataset 4013
      69-72 °C Alfa Aesar A15981
      70-73 °C LabNetwork LN00222842
    • Experimental Boiling Point:

      300 °C (Decomposes) Alfa Aesar
      300 °C (Decomposes) Alfa Aesar A15981
    • Experimental Gravity:

      1.16 g/mL Alfa Aesar A15981
  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      69-72 °C J&K Scientific 400760
      72 °C TCI
      72 °C TCI H0918
  • Miscellaneous
    • Safety:

      26-37 Alfa Aesar A15981
      26-37-60 Alfa Aesar A15981
      36/37/38 Alfa Aesar A15981
      Danger Biosynth W-105054
      GHS05; GHS07 Biosynth W-105054
      H315; H318; H335 Biosynth W-105054
      H315-H319-H335 Alfa Aesar A15981
      P261; P280; P305+P351+P338 Biosynth W-105054
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A15981
      Warning Alfa Aesar A15981
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A15981
  • Gas Chromatography
    • Retention Index (Kovats):

      1257 (estimated with error: 89) NIST Spectra mainlib_235293, replib_113407, replib_26141
    • Retention Index (Linear):

      2257 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 230 C; CAS no: 620246; Active phase: DB-Wax; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Shimoda, M.; Shigematsu, H.; Shiratsuchi, H.; Osajima, Y., Comparison of the odor concentrates by SDE and adsorptive column method from green tea infusion, J. Agric. Food Chem., 43, 1995, 1616-1620.) 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: 289.2±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 55.8±3.0 kJ/mol
Flash Point: 147.3±15.0 °C
Index of Refraction: 1.596
Molar Refractivity: 34.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.30
ACD/LogD (pH 5.5): 0.52
ACD/BCF (pH 5.5): 1.45
ACD/KOC (pH 5.5): 45.45
ACD/LogD (pH 7.4): 0.51
ACD/BCF (pH 7.4): 1.45
ACD/KOC (pH 7.4): 45.26
Polar Surface Area: 40 Å2
Polarizability: 13.7±0.5 10-24cm3
Surface Tension: 54.2±3.0 dyne/cm
Molar Volume: 101.7±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) = 0.60
 Log Kow (Exper. database match) = 0.49
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 260.58 (Adapted Stein & Brown method)
 Melting Pt (deg C): 57.14 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.000576 (Modified Grain method)
 MP (exp database): 73 deg C
 Subcooled liquid VP: 0.00164 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): 4.547e+005
 log Kow used: 0.49 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 6.7e+004 mg/L (20 deg C)
 Exper. Ref: BEILSTEIN

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1e+006 mg/L
 Wat Sol (Exper. database match) = 67000.00
 Exper. Ref: BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.26E-011 atm-m3/mole
 Group Method: 5.73E-012 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.069E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.49 (exp database)
 Log Kaw used: -9.034 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 9.524
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9630
 Biowin2 (Non-Linear Model) : 0.9635
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.1412 (weeks )
 Biowin4 (Primary Survey Model) : 3.8378 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5454
 Biowin6 (MITI Non-Linear Model): 0.6879
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.6605
 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): 0.219 Pa (0.00164 mm Hg)
 Log Koa (Koawin est ): 9.524
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.37E-005 
 Octanol/air (Koa) model: 0.00082 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000495 
 Mackay model : 0.0011 
 Octanol/air (Koa) model: 0.0616 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 86.3623 E-12 cm3/molecule-sec
 Half-Life = 0.124 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.486 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 0.000796 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 25.37
 Log Koc: 1.404 

 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: 0.49 (expkow database)

 Volatilization from Water:
 Henry LC: 5.73E-012 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.138E+008 hours (4.744E+006 days)
 Half-Life from Model Lake : 1.242E+009 hours (5.175E+007 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 0.000133 2.97 1000 
 Water 37.4 360 1000 
 Soil 62.5 720 1000 
 Sediment 0.0705 3.24e+003 0 
 Persistence Time: 589 hr

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