2-Methyl-1,4-benzoquinone C7H6O2 structure Flashcard

C7H6O2 structure
Molecular FormulaC7H6O2
Average mass122.121 Da
Density1.2±0.1 g/cm3
Boiling Point186.6±15.0 °C at 760 mmHg
Flash Point64.9±17.4 °C
Molar Refractivity31.8±0.3 cm3
Polarizability12.6±0.5 10-24cm3
Surface Tension40.6±3.0 dyne/cm
Molar Volume104.0±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      68 °C TCI T1244
      69 °C TCI M0159
      67-70 °C Alfa Aesar
      69 °C Jean-Claude Bradley Open Melting Point Dataset 19562, 7721
      67-70 °C Alfa Aesar 36670
      66-67 °C (Literature) LabNetwork LN00238295
  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      68 °C TCI
      69 °C TCI
      68 °C TCI T1244
      69 °C TCI M0159
  • Miscellaneous
    • Safety:

      22-36/37/38-43 Alfa Aesar 36670
      24-26-37 Alfa Aesar 36670
      GHS07 Biosynth W-105565
      H302; H315; H319; H335 Biosynth W-105565
      H302-H315-H319-H317-H335 Alfa Aesar 36670
      HARMFUL / IRRITANT Alfa Aesar 36670
      P261; P305+P351+P338 Biosynth W-105565
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar 36670
      Warning Alfa Aesar 36670
      Warning Biosynth W-105565
      WARNING: May cause irritation, skin or lung sensitization. Alfa Aesar 36670
  • Gas Chromatography
    • Retention Index (Kovats):

      1116 (estimated with error: 57) NIST Spectra mainlib_342105, replib_288613, replib_231417
      1008 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 180 C; CAS no: 553979; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb P AW DMCS; Data type: Kovats RI; Authors: Llobera, A.; Garcia-Raso, A., Gas chromatographic behaviour of several p-quinones, J. Chromatogr., 393, 1987, 305-311.) NIST Spectra nist ri
      1015 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 190 C; CAS no: 553979; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb P AW DMCS; Data type: Kovats RI; Authors: Llobera, A.; Garcia-Raso, A., Gas chromatographic behaviour of several p-quinones, J. Chromatogr., 393, 1987, 305-311.) NIST Spectra nist ri
      1018 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 200 C; CAS no: 553979; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb P AW DMCS; Data type: Kovats RI; Authors: Llobera, A.; Garcia-Raso, A., Gas chromatographic behaviour of several p-quinones, J. Chromatogr., 393, 1987, 305-311.) NIST Spectra nist ri
      1025 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 210 C; CAS no: 553979; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb P AW DMCS; Data type: Kovats RI; Authors: Llobera, A.; Garcia-Raso, A., Gas chromatographic behaviour of several p-quinones, J. Chromatogr., 393, 1987, 305-311.) NIST Spectra nist ri
      1031 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 220 C; CAS no: 553979; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb P AW DMCS; Data type: Kovats RI; Authors: Llobera, A.; Garcia-Raso, A., Gas chromatographic behaviour of several p-quinones, J. Chromatogr., 393, 1987, 305-311.) NIST Spectra nist ri
      1616 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 2 m; Column type: Packed; Start T: 180 C; CAS no: 553979; Active phase: Carbowax 20M; Carrier gas: N2; Substrate: Chromosorb P AW DMCS (60-80 mesh); Data type: Kovats RI; Authors: Llobera, A.; Garcia-Raso, A., Gas chromatographic behaviour of several p-quinones, J. Chromatogr., 393, 1987, 305-311.) NIST Spectra nist ri
      1624 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 2 m; Column type: Packed; Start T: 190 C; CAS no: 553979; Active phase: Carbowax 20M; Carrier gas: N2; Substrate: Chromosorb P AW DMCS (60-80 mesh); Data type: Kovats RI; Authors: Llobera, A.; Garcia-Raso, A., Gas chromatographic behaviour of several p-quinones, J. Chromatogr., 393, 1987, 305-311.) NIST Spectra nist ri
      1633 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 2 m; Column type: Packed; Start T: 200 C; CAS no: 553979; Active phase: Carbowax 20M; Carrier gas: N2; Substrate: Chromosorb P AW DMCS (60-80 mesh); Data type: Kovats RI; Authors: Llobera, A.; Garcia-Raso, A., Gas chromatographic behaviour of several p-quinones, J. Chromatogr., 393, 1987, 305-311.) NIST Spectra nist ri
      1640 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 2 m; Column type: Packed; Start T: 210 C; CAS no: 553979; Active phase: Carbowax 20M; Carrier gas: N2; Substrate: Chromosorb P AW DMCS (60-80 mesh); Data type: Kovats RI; Authors: Llobera, A.; Garcia-Raso, A., Gas chromatographic behaviour of several p-quinones, J. Chromatogr., 393, 1987, 305-311.) 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: 186.6±15.0 °C at 760 mmHg
Vapour Pressure: 0.7±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.3±3.0 kJ/mol
Flash Point: 64.9±17.4 °C
Index of Refraction: 1.524
Molar Refractivity: 31.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.86
ACD/LogD (pH 5.5): 0.75
ACD/BCF (pH 5.5): 2.20
ACD/KOC (pH 5.5): 61.22
ACD/LogD (pH 7.4): 0.75
ACD/BCF (pH 7.4): 2.20
ACD/KOC (pH 7.4): 61.22
Polar Surface Area: 34 Å2
Polarizability: 12.6±0.5 10-24cm3
Surface Tension: 40.6±3.0 dyne/cm
Molar Volume: 104.0±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) = 0.79
 Log Kow (Exper. database match) = 0.72
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 235.14 (Adapted Stein & Brown method)
 Melting Pt (deg C): 40.61 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0343 (Modified Grain method)
 MP (exp database): 69 deg C
 Subcooled liquid VP: 0.0889 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): 2.393e+004
 log Kow used: 0.72 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 5984.5 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Quinone/Hydroquinone

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.91E-009 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 2.303E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.72 (exp database)
 Log Kaw used: -7.107 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 7.827
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7031
 Biowin2 (Non-Linear Model) : 0.5911
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8843 (weeks )
 Biowin4 (Primary Survey Model) : 3.6271 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6033
 Biowin6 (MITI Non-Linear Model): 0.6839
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.2478
 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): 11.9 Pa (0.0889 mm Hg)
 Log Koa (Koawin est ): 7.827
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.53E-007 
 Octanol/air (Koa) model: 1.65E-005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 9.14E-006 
 Mackay model : 2.02E-005 
 Octanol/air (Koa) model: 0.00132 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 13.0373 E-12 cm3/molecule-sec
 Half-Life = 0.820 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 9.845 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 1.312500 E-17 cm3/molecule-sec
 Half-Life = 0.873 Days (at 7E11 mol/cm3)
 Half-Life = 20.955 Hrs
 Fraction sorbed to airborne particulates (phi): 1.47E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 2.293
 Log Koc: 0.360 

 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: 0.72 (expkow database)

 Volatilization from Water:
 Henry LC: 1.91E-009 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 3.387E+005 hours (1.411E+004 days)
 Half-Life from Model Lake : 3.696E+006 hours (1.54E+005 days)

 Removal In Wastewater Treatment:
 Total removal: 1.87 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.78 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 0.0417 7.18 1000 
 Water 36.9 360 1000 
 Soil 63 720 1000 
 Sediment 0.0708 3.24e+003 0 
 Persistence Time: 578 hr




 

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