p-Benzoquinone, methoxy C7H6O3 structure Flashcard

C7H6O3 structure
Molecular Formula C7H6O3
Average mass 138.121 Da
Density 1.2±0.1 g/cm3
Boiling Point 246.7±29.0 °C at 760 mmHg
Flash Point 105.9±24.3 °C
Molar Refractivity 34.0±0.4 cm3
Polarizability 13.5±0.5 10-24cm3
Surface Tension 39.5±5.0 dyne/cm
Molar Volume 112.9±5.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Spectroscopy
    • Lambda Max:

      343 FooDB FDB010513
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      147 °C TCI M1045
      145 °C FooDB FDB010513
  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      147 °C TCI
      147 °C TCI M1045
  • Gas Chromatography
    • Retention Index (Kovats):

      1220 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 180 C; CAS no: 2880582; 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
      1228 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 190 C; CAS no: 2880582; 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
      1234 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 200 C; CAS no: 2880582; 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
      1240 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 210 C; CAS no: 2880582; 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

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

Density: 1.2±0.1 g/cm3
Boiling Point: 246.7±29.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.4±3.0 kJ/mol
Flash Point: 105.9±24.3 °C
Index of Refraction: 1.514
Molar Refractivity: 34.0±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.28
ACD/LogD (pH 5.5): 0.17
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 29.56
ACD/LogD (pH 7.4): 0.17
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 29.56
Polar Surface Area: 43 Å2
Polarizability: 13.5±0.5 10-24cm3
Surface Tension: 39.5±5.0 dyne/cm
Molar Volume: 112.9±5.0 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) = 0.04
 Log Kow (Exper. database match) = -0.06
 Exper. Ref: Huang,JX et al. (1985)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 253.61 (Adapted Stein & Brown method)
 Melting Pt (deg C): 49.55 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0215 (Modified Grain method)
 Subcooled liquid VP: 0.0362 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): 9.593e+004
 log Kow used: -0.06 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1.2738e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 8.02E-010 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 4.073E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -0.06 (exp database)
 Log Kaw used: -7.484 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 7.424
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.3481
 Biowin2 (Non-Linear Model) : 0.0360
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8403 (weeks )
 Biowin4 (Primary Survey Model) : 3.5943 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5571
 Biowin6 (MITI Non-Linear Model): 0.5505
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.5051
 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): 4.83 Pa (0.0362 mm Hg)
 Log Koa (Koawin est ): 7.424
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 6.22E-007 
 Octanol/air (Koa) model: 6.52E-006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.24E-005 
 Mackay model : 4.97E-005 
 Octanol/air (Koa) model: 0.000521 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 16.9244 E-12 cm3/molecule-sec
 Half-Life = 0.632 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 7.584 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec
 Half-Life = 1.091 Days (at 7E11 mol/cm3)
 Half-Life = 26.194 Hrs
 Fraction sorbed to airborne particulates (phi): 3.61E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 10
 Log Koc: 1.000 

 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: -0.06 (expkow database)

 Volatilization from Water:
 Henry LC: 8.02E-010 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 8.58E+005 hours (3.575E+004 days)
 Half-Life from Model Lake : 9.36E+006 hours (3.9E+005 days)

 Removal In Wastewater Treatment:
 Total removal: 1.85 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.76 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 0.0185 9.6 1000 
 Water 38.7 360 1000 
 Soil 61.2 720 1000 
 Sediment 0.0713 3.24e+003 0 
 Persistence Time: 576 hr




 

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