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ChemSpider 2D Image | 2,5-Dihydroxyterephthalic acid | C8H6O6

2,5-Dihydroxyterephthalic acid

  • Molecular FormulaC8H6O6
  • Average mass198.130 Da
  • Monoisotopic mass198.016434 Da
  • ChemSpider ID62347

More details:

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

1,4-Benzenedicarboxylic acid, 2,5-dihydroxy- [ACD/Index Name]
2,5-Dihydroxy-1,4-benzenedicarboxylic acid
2,5-dihydroxybenzene-1,4-dicarboxylic acid
2,5-dihydroxy-terephthalic acid
2,5-Dihydroxyterephthalic acid [ACD/IUPAC Name]
2,5-Dihydroxyterephthalsäure [German] [ACD/IUPAC Name]
210-239-4 [EINECS]
610-92-4 [RN]
Acide 2,5-dihydroxytéréphtalique [French] [ACD/IUPAC Name]
MFCD00132933 [MDL number]
More...

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

382132_ALDRICH [DBID]
ACMC-1AYQI [DBID]
AI3-17877 [DBID]
AQ-776/42801115 [DBID]
CCRIS 4693 [DBID]
NSC407960 [DBID]
TL8003869 [DBID]
zlchem 699 [DBID]

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

Density: 1.8±0.1 g/cm3
Boiling Point: 498.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 80.8±3.0 kJ/mol
Flash Point: 269.6±25.2 °C
Index of Refraction: 1.718
Molar Refractivity: 43.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.91
ACD/LogD (pH 5.5): -1.65
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.65
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 115 Å2
Polarizability: 17.4±0.5 10-24cm3
Surface Tension: 111.1±3.0 dyne/cm
Molar Volume: 111.4±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) =  1.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  421.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.04E-009  (Modified Grain method)
    Subcooled liquid VP: 1.11E-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):  1.311e+004
       log Kow used: 1.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1486.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.74E-014  atm-m3/mole
   Group Method:   5.87E-021  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.045E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.30  (KowWin est)
  Log Kaw used:  -11.816  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.116
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2386
   Biowin2 (Non-Linear Model)     :   0.9989
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0498  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6568  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0215
   Biowin6 (MITI Non-Linear Model):   0.9485
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.3378
 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):  1.48E-005 Pa (1.11E-007 mm Hg)
  Log Koa (Koawin est  ): 13.116
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.203 
       Octanol/air (Koa) model:  3.21 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.88 
       Mackay model           :  0.942 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.6376 E-12 cm3/molecule-sec
      Half-Life =     2.940 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    35.285 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.911 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  195.6
      Log Koc:  2.291 

 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: 1.30 (estimated)

 Volatilization from Water:
    Henry LC:  3.74E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.204E+010  hours   (9.181E+008 days)
    Half-Life from Model Lake : 2.404E+011  hours   (1.002E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  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       8.53e-006       70.6         1000       
   Water     31.6            360          1000       
   Soil      68.3            720          1000       
   Sediment  0.0687          3.24e+003    0          
     Persistence Time: 632 hr

Click to predict properties on the Chemicalize site


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