Found 66 results

Search term: MF = 'C_{8}H_{6}O_{6}'
ChemSpider 2D Image | (4R,5S)-4,5-Dihydroxy-2,6-cyclohexadiene-1,2-dicarboxylate | C8H6O6

(4R,5S)-4,5-Dihydroxy-2,6-cyclohexadiene-1,2-dicarboxylate

  • Molecular FormulaC8H6O6
  • Average mass198.131 Da
  • Monoisotopic mass198.017532 Da
  • ChemSpider ID7822054

  • Charge - Charge

    defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(4R,5S)-4,5-Dihydroxy-2,6-cyclohexadien-1,2-dicarboxylat [German] [ACD/IUPAC Name]
(4R,5S)-4,5-Dihydroxy-2,6-cyclohexadiene-1,2-dicarboxylate [ACD/IUPAC Name]
(4R,5S)-4,5-Dihydroxy-2,6-cyclohexadiène-1,2-dicarboxylate [French] [ACD/IUPAC Name]
2,6-Cyclohexadiene-1,2-dicarboxylic acid, 4,5-dihydroxy-, ion(2-), (4R,5S)- [ACD/Index Name]
130073-64-2 [RN]
2,6-Cyclohexadiene-cis-4,5-diol-1,2-dicarboxylate
cis-1,2-Dihydroxy-4,5-dicarboxy-3,5-cyclohexadiene
cis-4,5-Dihydroxycyclohexa-1(6),2-diene-1,2-dicarboxylate
cis-4,5-dihydroxycyclohexa-2,6-diene-1,2-dicarboxylate
cis-4,5-dihydroxycyclohexa-2,6-diene-1,2-dicarboxylate dianion
More...

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

c0182 [DBID]
ZINC04096540 [DBID]
  • Miscellaneous

    • Chemical Class:

      A dicarboxylic acid dianion arising from deprotonation of the carboxy groups of cis-4,5-dihydroxycyclohexa-2,6-diene-1,2-dicarboxylic acid; major species at pH 7.3. ChEBI CHEBI:58237

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

Density:
Boiling Point: 494.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 87.7±6.0 kJ/mol
Flash Point: 266.7±25.2 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.15
ACD/LogD (pH 5.5): -3.97
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.35
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 121 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -1.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  419.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.67E-010  (Modified Grain method)
    Subcooled liquid VP: 2.03E-008 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):  1e+006
       log Kow used: -1.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.47E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.493E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.89  (KowWin est)
  Log Kaw used:  -15.996  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.106
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1151
   Biowin2 (Non-Linear Model)     :   0.9756
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.8060  (days        )
   Biowin4 (Primary Survey Model) :   4.5890  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8386
   Biowin6 (MITI Non-Linear Model):   0.6949
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.4070
 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):  2.71E-006 Pa (2.03E-008 mm Hg)
  Log Koa (Koawin est  ): 14.106
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.11 
       Octanol/air (Koa) model:  31.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.976 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.8734 E-12 cm3/molecule-sec
      Half-Life =     0.214 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.574 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    34.222500 E-17 cm3/molecule-sec
      Half-Life =     0.033 Days (at 7E11 mol/cm3)
      Half-Life =     48.221 Min
   Fraction sorbed to airborne particulates (phi): 0.982 (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 = 0.500 (BCF = 3.162)
       log Kow used: -1.89 (estimated)

 Volatilization from Water:
    Henry LC:  2.47E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.353E+014  hours   (1.397E+013 days)
    Half-Life from Model Lake : 3.658E+015  hours   (1.524E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       1.46e-008       0.695        1000       
   Water     26.8            55.9         1000       
   Soil      73.2            112          1000       
   Sediment  0.0344          503          0          
     Persistence Time: 123 hr

Click to predict properties on the Chemicalize site


Advertisement