4-methylcatechol C7H8O2 structure

C7H8O2 structure
Molecular Formula C7H8O2
Average mass 124.137 Da
Density 1.2±0.1 g/cm3
Boiling Point 247.7±20.0 °C at 760 mmHg
Flash Point 121.1±16.4 °C
Molar Refractivity 34.8±0.3 cm3
Polarizability 13.8±0.5 10-24cm3
Surface Tension 51.6±3.0 dyne/cm
Molar Volume 102.6±3.0 cm3
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Safety:

      20/21/22-36/37/38 Alfa Aesar L04495
      26-36/37 Alfa Aesar L04495
      GHS07 Biosynth W-106144
      H302-H312-H332-H315-H319-H335 Alfa Aesar L04495
      H315; H319; H335 Biosynth W-106144
      HARMFUL / IRRITANT Alfa Aesar L04495
      P261; P305+P351+P338 Biosynth W-106144
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar L04495
      Warning Alfa Aesar L04495
      Warning Biosynth W-106144
      WARNING:Harmful by skin absorption/ingestion, irritates skin Alfa Aesar L04495
  • Gas Chromatography
    • Retention Index (Kovats):

      1235 (estimated with error: 70) NIST Spectra mainlib_229915, replib_113327, replib_332800, replib_107151
    • Retention Index (Normal Alkane):

      1246.1 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 275 C; Start time: 2 min; CAS no: 452868; Active phase: DB-1; Carrier gas: He; Data type: Normal alkane RI; Authors: Ralph, J.; Hatfield, R.D., Pyrolisys-GC-MS Characterization of Forage Materials, J. Agric. Food Chem., 39, 1991, 1426-1437.) NIST Spectra nist ri
      1293.4 (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: 5 K/min; Start T: 50 C; End T: 280 C; End time: 10 min; Start time: 0.5 min; CAS no: 452868; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Guillen, M.D.; Manzanos, M.J., Study of the volatile composition of an aqueous oak smoke preparation, Food Chem., 79, 2002, 283-292.) NIST Spectra nist ri
      1294 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column length: 30 m; Column type: Capillary; Description: 45 0C (4 min) ^ 4 0C/min -> 240 0C ^ 39 0C/min -> 280 0C; CAS no: 452868; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Faix, O.; Meier, D.; Fortmann, I., Thermal degradation products of wood. Gas chromatographic separation and mass spectrometric characterization of monomeric lignin derived products, Holz Roh- Werkst., 48, 1990, 281-285.) NIST Spectra nist ri
    • Retention Index (Linear):

      1295.1 (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: 452868; 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., 2007.) NIST Spectra nist ri
      1293.6 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 60C(2min)=;15C/min=;180C=;5C/min=;280C(5min); CAS no: 452868; Active phase: LM-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Re-Poppi, N.; Santiago-Silva, M.R., Identification of polycyclic aromatic hydrocarbons and methoxylated phenols in wood smoke emitted during production of charcoal, Chromatographia, 55(7/8), 2002, 475-481.) 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: 247.7±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.5±3.0 kJ/mol
Flash Point: 121.1±16.4 °C
Index of Refraction: 1.595
Molar Refractivity: 34.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.34
ACD/LogD (pH 5.5): 1.65
ACD/BCF (pH 5.5): 10.59
ACD/KOC (pH 5.5): 188.49
ACD/LogD (pH 7.4): 1.65
ACD/BCF (pH 7.4): 10.54
ACD/KOC (pH 7.4): 187.54
Polar Surface Area: 40 Å2
Polarizability: 13.8±0.5 10-24cm3
Surface Tension: 51.6±3.0 dyne/cm
Molar Volume: 102.6±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) = 1.58
Log Kow (Exper. database match) = 1.37
Exper. Ref: Hansch,C et al. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 247.75 (Adapted Stein & Brown method)
Melting Pt (deg C): 59.59 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00204 (Modified Grain method)
MP (exp database): 65 deg C
BP (exp database): 251 deg C
Subcooled liquid VP: 0.00483 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): 2.49e+004
log Kow used: 1.37 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.0426e+005 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 6.44E-011 atm-m3/mole
Group Method: 8.68E-011 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 1.338E-008 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.37 (exp database)
Log Kaw used: -8.580 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.950
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9747
Biowin2 (Non-Linear Model) : 0.9744
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9627 (weeks )
Biowin4 (Primary Survey Model) : 3.6795 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5374
Biowin6 (MITI Non-Linear Model): 0.6425
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3395
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): 0.644 Pa (0.00483 mm Hg)
Log Koa (Koawin est ): 9.950
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.66E-006 
Octanol/air (Koa) model: 0.00219 
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000168 
Mackay model : 0.000373 
Octanol/air (Koa) model: 0.149 
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 60.3123 E-12 cm3/molecule-sec
Half-Life = 0.177 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.128 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi): 0.00027 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 717.6
Log Koc: 2.856 
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 = 0.355 (BCF = 2.264)
log Kow used: 1.37 (expkow database)
Volatilization from Water:
Henry LC: 8.68E-011 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 7.515E+006 hours (3.131E+005 days)
Half-Life from Model Lake : 8.199E+007 hours (3.416E+006 days)
Removal In Wastewater Treatment:
Total removal: 1.94 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.85 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 0.00184 1.65 1000 
Water 30.8 360 1000 
Soil 69.1 720 1000 
Sediment 0.0689 3.24e+003 0 
Persistence Time: 635 hr

Click to predict properties on the Chemicalize site

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