ChemSpider 2D Image | 1,2-Benzoquinone | C6H4O2

1,2-Benzoquinone

  • Molecular FormulaC6H4O2
  • Average mass108.095 Da
  • Monoisotopic mass108.021126 Da
  • ChemSpider ID10941

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

1,2-Benzochinon [German] [ACD/IUPAC Name]
1,2-Benzoquinone [ACD/IUPAC Name] [Wiki]
1,2-Benzoquinone [French] [ACD/IUPAC Name]
3,5-Cyclohexadiene-1,2-dione [ACD/Index Name]
3,5-Cyclohexadiene-1,2-dione (9CI)
benzo-1,2-quinone
cyclohexa-3,5-diene-1,2-dione
CYCLOHEXADIENEDIONE
o-benzoquinone
o-quinone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 2038185 [DBID]
C02351 [DBID]
CHEBI:17253 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 213.3±13.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.0±3.0 kJ/mol
Flash Point: 76.4±5.5 °C
Index of Refraction: 1.543
Molar Refractivity: 27.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.60
ACD/LogD (pH 5.5): -0.16
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 19.58
ACD/LogD (pH 7.4): -0.16
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 19.58
Polar Surface Area: 34 Å2
Polarizability: 10.8±0.5 10-24cm3
Surface Tension: 47.8±3.0 dyne/cm
Molar Volume: 86.0±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) =  0.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  218.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  23.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.217  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.994e+004
       log Kow used: 0.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6677.7 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.75E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.031E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.66  (KowWin est)
  Log Kaw used:  -5.949  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.609
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6961
   Biowin2 (Non-Linear Model)     :   0.8136
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9603  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6918  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4153
   Biowin6 (MITI Non-Linear Model):   0.3820
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5420
 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):  26.9 Pa (0.202 mm Hg)
  Log Koa (Koawin est  ): 6.609
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.11E-007 
       Octanol/air (Koa) model:  9.98E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.02E-006 
       Mackay model           :  8.91E-006 
       Octanol/air (Koa) model:  7.98E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.3950 E-12 cm3/molecule-sec
      Half-Life =     0.615 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.379 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.810000 E-17 cm3/molecule-sec
      Half-Life =     1.415 Days (at 7E11 mol/cm3)
      Half-Life =     33.956 Hrs
   Fraction sorbed to airborne particulates (phi): 6.47E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.764
      Log Koc:  0.246 

 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: 0.66 (estimated)

 Volatilization from Water:
    Henry LC:  2.75E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.214E+004  hours   (922.4 days)
    Half-Life from Model Lake : 2.416E+005  hours   (1.007E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.424           10.3         1000       
   Water     39.7            360          1000       
   Soil      59.8            720          1000       
   Sediment  0.0758          3.24e+003    0          
     Persistence Time: 484 hr




                    

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