2-tert-Butyl-1,4-benzoquinone C10H12O2 structure Flashcard

C10H12O2 structure
Molecular FormulaC10H12O2
Average mass164.201 Da
Density1.1±0.1 g/cm3
Boiling Point227.8±15.0 °C at 760 mmHg
Flash Point82.6±17.4 °C
Molar Refractivity45.3±0.3 cm3
Polarizability18.0±0.5 10-24cm3
Surface Tension40.5±3.0 dyne/cm
Molar Volume150.3±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      57 °C TCI B1984
      54-58 °C (Literature) LabNetwork LN00237066
  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      57 °C TCI
      57 °C TCI B1984
  • Miscellaneous
    • Safety:

      GHS07 Biosynth W-106644
      H315; H319; H335 Biosynth W-106644
      P261; P305+P351+P338 Biosynth W-106644
      Warning Biosynth W-106644
  • Gas Chromatography
    • Retention Index (Kovats):

      1330 (estimated with error: 57) NIST Spectra mainlib_191077
    • Retention Index (Normal Alkane):

      2295 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 50 C; End T: 180 C; End time: 40 min; CAS no: 3602559; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Lee, K.-G.; Shibamoto, T., Antioxidant property of aroma extract isolated from clove buds [Syzygium aromaticum (L.) Merr. et Perry], Food Chem., 74, 2001, 443-448.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 227.8±15.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 46.4±3.0 kJ/mol
Flash Point: 82.6±17.4 °C
Index of Refraction: 1.515
Molar Refractivity: 45.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.08
ACD/LogD (pH 5.5): 1.83
ACD/BCF (pH 5.5): 14.49
ACD/KOC (pH 5.5): 235.86
ACD/LogD (pH 7.4): 1.83
ACD/BCF (pH 7.4): 14.49
ACD/KOC (pH 7.4): 235.86
Polar Surface Area: 34 Å2
Polarizability: 18.0±0.5 10-24cm3
Surface Tension: 40.5±3.0 dyne/cm
Molar Volume: 150.3±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) = 2.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 269.84 (Adapted Stein & Brown method)
 Melting Pt (deg C): 60.54 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.00758 (Modified Grain method)
 Subcooled liquid VP: 0.0162 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): 942.8
 log Kow used: 2.16 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 484.98 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.47E-009 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.737E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.16 (KowWin est)
 Log Kaw used: -6.738 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 8.898
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.4991
 Biowin2 (Non-Linear Model) : 0.1243
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.5792 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.4129 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5465
 Biowin6 (MITI Non-Linear Model): 0.4987
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.7412
 Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 2.16 Pa (0.0162 mm Hg)
 Log Koa (Koawin est ): 8.898
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.39E-006 
 Octanol/air (Koa) model: 0.000194 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 5.02E-005 
 Mackay model : 0.000111 
 Octanol/air (Koa) model: 0.0153 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 13.4031 E-12 cm3/molecule-sec
 Half-Life = 0.798 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 9.576 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 0.350000 E-17 cm3/molecule-sec
 Half-Life = 3.274 Days (at 7E11 mol/cm3)
 Half-Life = 78.583 Hrs
 Fraction sorbed to airborne particulates (phi): 8.06E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 10.11
 Log Koc: 1.005 

 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 = 0.960 (BCF = 9.129)
 log Kow used: 2.16 (estimated)

 Volatilization from Water:
 Henry LC: 4.47E-009 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.678E+005 hours (6994 days)
 Half-Life from Model Lake : 1.831E+006 hours (7.63E+004 days)

 Removal In Wastewater Treatment:
 Total removal: 2.42 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.32 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 0.0384 15.4 1000 
 Water 20.7 900 1000 
 Soil 79.1 1.8e+003 1000 
 Sediment 0.0982 8.1e+003 0 
 Persistence Time: 1.44e+003 hr




 

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