ChemSpider 2D Image | 5,6-Dihydroxy-3-oxo-1,4,6-cycloheptatriene-1-carboxylic acid | C8H6O5

5,6-Dihydroxy-3-oxo-1,4,6-cycloheptatriene-1-carboxylic acid

  • Molecular FormulaC8H6O5
  • Average mass182.130 Da
  • Monoisotopic mass182.021530 Da
  • ChemSpider ID19308

More details:

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

1,4,6-Cycloheptatriene-1-carboxylic acid, 5,6-dihydroxy-3-oxo- [ACD/Index Name]
5,6-Dihydroxy-3-oxo-1,4,6-cycloheptatrien-1-carbonsäure [German] [ACD/IUPAC Name]
5,6-Dihydroxy-3-oxo-1,4,6-cycloheptatriene-1-carboxylic acid [ACD/IUPAC Name]
Acide 5,6-dihydroxy-3-oxo-1,4,6-cycloheptatriène-1-carboxylique [French] [ACD/IUPAC Name]
3,6-Dihydroxy-5-oxocyclohepta-1,3,6-triene-1-carboxylic acid
4-10-00-03859 [Beilstein]
4440-39-5 [RN]
Stipitatate
stipitatic acid

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

BRN 2723909 [DBID]
C01853 [DBID]
CHEBI:15957 [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: 245.4±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 56.1±6.0 kJ/mol
Flash Point: 116.4±23.8 °C
Index of Refraction: 1.737
Molar Refractivity: 40.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.03
ACD/LogD (pH 5.5): -4.77
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.41
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 95 Å2
Polarizability: 16.1±0.5 10-24cm3
Surface Tension: 120.4±3.0 dyne/cm
Molar Volume: 100.8±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) =  0.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  413.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.11E-009  (Modified Grain method)
    Subcooled liquid VP: 2.93E-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):  8.493e+004
       log Kow used: 0.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7888.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.43E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.132E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.23  (KowWin est)
  Log Kaw used:  -12.853  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.083
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0578
   Biowin2 (Non-Linear Model)     :   0.9452
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.4587  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2072  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8100
   Biowin6 (MITI Non-Linear Model):   0.7908
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6759
 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):  3.91E-006 Pa (2.93E-008 mm Hg)
  Log Koa (Koawin est  ): 13.083
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.768 
       Octanol/air (Koa) model:  2.97 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.965 
       Mackay model           :  0.984 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  87.1985 E-12 cm3/molecule-sec
      Half-Life =     0.123 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.472 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.985000 E-17 cm3/molecule-sec
      Half-Life =     1.163 Days (at 7E11 mol/cm3)
      Half-Life =     27.923 Hrs
   Fraction sorbed to airborne particulates (phi): 0.975 (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: 0.23 (estimated)

 Volatilization from Water:
    Henry LC:  3.43E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.304E+011  hours   (9.598E+009 days)
    Half-Life from Model Lake : 2.513E+012  hours   (1.047E+011 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       4.28e-006       2.66         1000       
   Water     33.8            208          1000       
   Soil      66.2            416          1000       
   Sediment  0.0593          1.87e+003    0          
     Persistence Time: 390 hr

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