ChemSpider 2D Image | Benzenehexol | C6H6O6

Benzenehexol

  • Molecular FormulaC6H6O6
  • Average mass174.108 Da
  • Monoisotopic mass174.016434 Da
  • ChemSpider ID62319

More details:






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

1,2,3,4,5,6-Benzenehexol [ACD/Index Name] [ACD/IUPAC Name]
1,2,3,4,5,6-Benzènehexol [French] [ACD/IUPAC Name]
1,2,3,4,5,6-Benzolhexol [German] [ACD/IUPAC Name]
1,2,3,4,5,6-hexahydroxy-benzene
Benzene, hexahydroxy-
Benzene-1,2,3,4,5,6-hexol
Benzenehexol [Wiki]
Hexahydroxybenzene
608-80-0 [RN]
allo-Inositol [Wiki]
More...

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

NSC 528169 [DBID]
NSC528169 [DBID]
ZINC01530357 [DBID]

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

Density: 2.2±0.1 g/cm3
Boiling Point: 659.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 100.6±3.0 kJ/mol
Flash Point: 346.2±24.7 °C
Index of Refraction: 1.911
Molar Refractivity: 37.5±0.3 cm3
#H bond acceptors: 6
#H bond donors: 6
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: -1.60
ACD/LogD (pH 5.5): -1.27
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.88
ACD/LogD (pH 7.4): -1.27
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.80
Polar Surface Area: 121 Å2
Polarizability: 14.9±0.5 10-24cm3
Surface Tension: 190.7±3.0 dyne/cm
Molar Volume: 80.0±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) =  -0.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  395.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.2E-008  (Modified Grain method)
    Subcooled liquid VP: 5.88E-007 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):  5.594e+005
       log Kow used: -0.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  74823 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.84E-027  atm-m3/mole
   Group Method:   1.86E-026  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.010E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.47  (KowWin est)
  Log Kaw used:  -24.553  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.083
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3595
   Biowin2 (Non-Linear Model)     :   0.9975
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1527  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8347  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5795
   Biowin6 (MITI Non-Linear Model):   0.6058
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.3204
 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):  7.84E-005 Pa (5.88E-007 mm Hg)
  Log Koa (Koawin est  ): 24.083
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0383 
       Octanol/air (Koa) model:  2.97E+011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.58 
       Mackay model           :  0.754 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.8400 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.639 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.667 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3380
      Log Koc:  3.529 

 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: -0.47 (estimated)

 Volatilization from Water:
    Henry LC:  1.86E-026 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.153E+022  hours   (1.731E+021 days)
    Half-Life from Model Lake : 4.531E+023  hours   (1.888E+022 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       1.2e-018        1.28         1000       
   Water     38.8            360          1000       
   Soil      61.1            720          1000       
   Sediment  0.0712          3.24e+003    0          
     Persistence Time: 580 hr




                    

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