ChemSpider 2D Image | Hexahydroxydiphenic acid | C14H10O10

Hexahydroxydiphenic acid

  • Molecular FormulaC14H10O10
  • Average mass338.223 Da
  • Monoisotopic mass338.027405 Da
  • ChemSpider ID8490515

More details:

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

[1,1'-Biphenyl]-2,2'-dicarboxylic acid, 4,4',5,5',6,6'-hexahydroxy- [ACD/Index Name]
3,4,5,3',4',5'-hexahydroxydiphenic acid
4,4',5,5',6,6'-Hexahydroxy-2,2'-biphenyldicarbonsäure [German] [ACD/IUPAC Name]
4,4',5,5',6,6'-Hexahydroxy-2,2'-biphenyldicarboxylic acid [ACD/IUPAC Name]
Acide 4,4',5,5',6,6'-hexahydroxy-2,2'-biphényldicarboxylique [French] [ACD/IUPAC Name]
Hexahydroxydiphenic acid [Wiki]
Hexahydroxydiphenoyl ester

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

Density: 2.0±0.1 g/cm3
Boiling Point: 686.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 105.7±3.0 kJ/mol
Flash Point: 382.8±28.0 °C
Index of Refraction: 1.848
Molar Refractivity: 76.0±0.3 cm3
#H bond acceptors: 10
#H bond donors: 8
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 2
ACD/LogP: -0.65
ACD/LogD (pH 5.5): -3.80
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.17
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 196 Å2
Polarizability: 30.1±0.5 10-24cm3
Surface Tension: 148.8±3.0 dyne/cm
Molar Volume: 170.4±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) =  0.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  658.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  286.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.23E-017  (Modified Grain method)
    Subcooled liquid VP: 9.8E-015 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):  5784
       log Kow used: 0.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  59.025 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.13E-037  atm-m3/mole
   Group Method:   1.07E-037  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.464E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.80  (KowWin est)
  Log Kaw used:  -35.060  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  35.860
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.6351
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9657  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6134  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8616
   Biowin6 (MITI Non-Linear Model):   0.6947
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.6607
 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):  1.31E-012 Pa (9.8E-015 mm Hg)
  Log Koa (Koawin est  ): 35.860
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.3E+006 
       Octanol/air (Koa) model:  1.78E+023 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 154.7386 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.829 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.754E+004
      Log Koc:  4.760 

 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: 0.80 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-037 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.006E+034  hours   (4.193E+032 days)
    Half-Life from Model Lake : 1.098E+035  hours   (4.574E+033 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       4.6e-022        1.66         1000       
   Water     36              360          1000       
   Soil      63.9            720          1000       
   Sediment  0.0698          3.24e+003    0          
     Persistence Time: 599 hr


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