ChemSpider 2D Image | 4,5-Dihydroxyisophthalic acid | C8H6O6

4,5-Dihydroxyisophthalic acid

  • Molecular FormulaC8H6O6
  • Average mass198.130 Da
  • Monoisotopic mass198.016434 Da
  • ChemSpider ID133284

More details:

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

1,3-Benzenedicarboxylic acid, 4,5-dihydroxy- [ACD/Index Name]
4,5-Dihydroxy-1,3-benzenedicarboxylic acid
4,5-Dihydroxyisophthalic acid [ACD/IUPAC Name]
4,5-Dihydroxyisophthalsäure [German] [ACD/IUPAC Name]
4707-77-1 [RN]
Acide 4,5-dihydroxyisophtalique [French] [ACD/IUPAC Name]
4,5-DIHYDROXYISOPHTHALICACID
MFCD20640154
  • Miscellaneous

    • Chemical Class:

      A benzenedicarboxylic acid that is isophthalic acid (benzene-1,3-dicarboxylic acid) in which the hydrogens at positions 4 and 5 have been replaced by hydroxy groups. An inhibitor of brain glutamate de carboxylase. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:141383
      A hydroxybenzoic acid that is isophthalic acid (benzene-1,3-dicarboxylic acid) in which the hydrogens at positions 4 and 5 have been replaced by hydroxy groups. An inhibitor of brain glutamate decarbo xylase. ChEBI CHEBI:141383

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

Density: 1.8±0.1 g/cm3
Boiling Point: 524.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 84.0±3.0 kJ/mol
Flash Point: 284.9±26.6 °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: 2.16
ACD/LogD (pH 5.5): -2.13
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.36
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) =  1.04

 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):  2.218e+004
       log Kow used: 1.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  151.08 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.97E-017  atm-m3/mole
   Group Method:   5.87E-021  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.573E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.04  (KowWin est)
  Log Kaw used:  -14.916  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.956
      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  ): 15.956
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.203 
       Octanol/air (Koa) model:  2.22E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.88 
       Mackay model           :  0.942 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.0276 E-12 cm3/molecule-sec
      Half-Life =     3.533 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    42.394 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: 1.04 (estimated)

 Volatilization from Water:
    Henry LC:  2.97E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.775E+013  hours   (1.156E+012 days)
    Half-Life from Model Lake : 3.027E+014  hours   (1.261E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       7e-009          84.8         1000       
   Water     34.2            360          1000       
   Soil      65.7            720          1000       
   Sediment  0.0692          3.24e+003    0          
     Persistence Time: 612 hr

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