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




 

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