ChemSpider 2D Image | tetroquinone | C6H4O6

tetroquinone

  • Molecular FormulaC6H4O6
  • Average mass172.092 Da
  • Monoisotopic mass172.000793 Da
  • ChemSpider ID5231

More details:

Featured data source
The Merck Index Online

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

2,3,5,6-Tetrahydroxy-1,4-benzochinon [German] [ACD/IUPAC Name]
2,3,5,6-tetrahydroxy-1,4-benzoquinone [ACD/IUPAC Name]
2,3,5,6-Tétrahydroxy-1,4-benzoquinone [French] [ACD/IUPAC Name]
2,3,5,6-Tetrahydroxy-2,5-cyclohexadiene-1,4-dione
2,3,5,6-tetrahydroxycyclohexa-2,5-diene-1,4-dione
2,3,5,6-Tetrahydroxy-p-benzoquinone
2,5-Cyclohexadiene-1,4-dione, 2,3,5,6-tetrahydroxy- [ACD/Index Name]
206-275-5 [EINECS]
319-89-1 [RN]
HPEK 1
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2254 [DBID]
87510_FLUKA [DBID]
AIDS060950 [DBID]
AIDS-060950 [DBID]
DivK1c_000623 [DBID]
KBio1_000623 [DBID]
KBio2_002171 [DBID]
KBio2_004739 [DBID]
KBio2_007307 [DBID]
KBio3_001560 [DBID]
More...

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

Density: 2.6±0.1 g/cm3
Boiling Point: 370.6±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 71.5±6.0 kJ/mol
Flash Point: 192.1±24.4 °C
Index of Refraction: 2.023
Molar Refractivity: 33.5±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -2.18
ACD/LogD (pH 5.5): -6.56
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -8.05
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 115 Å2
Polarizability: 13.3±0.5 10-24cm3
Surface Tension: 321.9±3.0 dyne/cm
Molar Volume: 66.0±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) =  1.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  452.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.37E-011  (Modified Grain method)
    Subcooled liquid VP: 6.63E-010 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):  5605
       log Kow used: 1.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.05613 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.86E+000  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.535E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.21  (KowWin est)
  Log Kaw used:  2.068  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  -0.858
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3142
   Biowin2 (Non-Linear Model)     :   0.9842
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.4138  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0728  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0802
   Biowin6 (MITI Non-Linear Model):   0.9623
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5834
 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):  8.84E-008 Pa (6.63E-010 mm Hg)
  Log Koa (Koawin est  ): -0.858
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  33.9 
       Octanol/air (Koa) model:  3.4E-014 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  2.72E-012 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.5100 E-12 cm3/molecule-sec
      Half-Life =     0.389 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.666 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): 0.999 (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 = 0.229 (BCF = 1.694)
       log Kow used: 1.21 (estimated)

 Volatilization from Water:
    Henry LC:  2.86 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.339  hours
    Half-Life from Model Lake :      124.6  hours   (5.192 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.91  percent
    Total biodegradation:        0.02  percent
    Total sludge adsorption:     0.29  percent
    Total to Air:               99.61  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       13.4            8.34         1000       
   Water     84.6            208          1000       
   Soil      1.83            416          1000       
   Sediment  0.168           1.87e+003    0          
     Persistence Time: 62 hr

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