ChemSpider 2D Image | 2-Ethyl-1,4-benzoquinone | C8H8O2

2-Ethyl-1,4-benzoquinone

  • Molecular FormulaC8H8O2
  • Average mass136.148 Da
  • Monoisotopic mass136.052429 Da
  • ChemSpider ID70859

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2-Ethyl-1,4-benzoquinone [ACD/IUPAC Name]
1HNJ76BQ68
2,5-Cyclohexadiene-1,4-dione, 2-ethyl- [ACD/Index Name]
2-Ethyl-1,4-benzochinon [German] [ACD/IUPAC Name]
2-Éthyl-1,4-benzoquinone [French] [ACD/IUPAC Name]
2-Ethyl-2,5-cyclohexadiene-1,4-dione
4754-26-1 [RN]
ETHYL-1,4-BENZOQUINONE
p-Benzoquinone, 2-ethyl-
2,5-Cyclohexadiene-1,4-dione,2-ethyl-
More...

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 206.0±15.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.2±3.0 kJ/mol
Flash Point: 73.4±17.4 °C
Index of Refraction: 1.512
Molar Refractivity: 36.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.39
ACD/LogD (pH 5.5): 1.05
ACD/BCF (pH 5.5): 3.73
ACD/KOC (pH 5.5): 89.35
ACD/LogD (pH 7.4): 1.05
ACD/BCF (pH 7.4): 3.73
ACD/KOC (pH 7.4): 89.35
Polar Surface Area: 34 Å2
Polarizability: 14.5±0.5 10-24cm3
Surface Tension: 38.4±3.0 dyne/cm
Molar Volume: 121.6±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) =  1.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  252.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  51.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0214  (Modified Grain method)
    Subcooled liquid VP: 0.0374 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):  6937
       log Kow used: 1.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1937.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.54E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.526E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.29  (KowWin est)
  Log Kaw used:  -6.984  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.274
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6964
   Biowin2 (Non-Linear Model)     :   0.5422
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8533  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6069  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6110
   Biowin6 (MITI Non-Linear Model):   0.6892
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2219
 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):  4.99 Pa (0.0374 mm Hg)
  Log Koa (Koawin est  ): 8.274
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.02E-007 
       Octanol/air (Koa) model:  4.61E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.17E-005 
       Mackay model           :  4.81E-005 
       Octanol/air (Koa) model:  0.00368 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.0025 E-12 cm3/molecule-sec
      Half-Life =     0.764 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.166 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): 3.49E-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 = 0.290 (BCF = 1.948)
       log Kow used: 1.29 (estimated)

 Volatilization from Water:
    Henry LC:  2.54E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.69E+005  hours   (1.121E+004 days)
    Half-Life from Model Lake : 2.934E+006  hours   (1.223E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       0.0523          9.78         1000       
   Water     32.1            360          1000       
   Soil      67.8            720          1000       
   Sediment  0.0696          3.24e+003    0          
     Persistence Time: 612 hr

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