ChemSpider 2D Image | 2,3,5-Trihydroxy-6-oxo-6H-benzo[7]annulene-8-carboxylic acid | C12H8O6

2,3,5-Trihydroxy-6-oxo-6H-benzo[7]annulene-8-carboxylic acid

  • Molecular FormulaC12H8O6
  • Average mass248.188 Da
  • Monoisotopic mass248.032089 Da
  • ChemSpider ID9634138

More details:






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

2,3,5-Trihydroxy-6-oxo-6H-benzo[7]annulen-8-carbonsäure [German] [ACD/IUPAC Name]
2,3,5-Trihydroxy-6-oxo-6H-benzo[7]annulene-8-carboxylic acid [ACD/IUPAC Name]
6H-Benzocycloheptene-8-carboxylic acid, 2,3,5-trihydroxy-6-oxo- [ACD/Index Name]
Acide 2,3,5-trihydroxy-6-oxo-6H-benzo[7]annulène-8-carboxylique [French] [ACD/IUPAC Name]
2,3,8-Trihydroxy-9-oxo-9H-benzocycloheptene-6-carboxylic acid

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

Density: 1.8±0.1 g/cm3
Boiling Point: 410.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 76.6±6.0 kJ/mol
Flash Point: 216.4±25.2 °C
Index of Refraction: 1.774
Molar Refractivity: 58.1±0.4 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.38
ACD/LogD (pH 5.5): -5.34
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.61
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 115 Å2
Polarizability: 23.0±0.5 10-24cm3
Surface Tension: 105.0±5.0 dyne/cm
Molar Volume: 139.2±5.0 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) =  0.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  518.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.69E-014  (Modified Grain method)
    Subcooled liquid VP: 4.64E-012 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):  2.092e+004
       log Kow used: 0.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.968 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 :   3.39E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.760E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.54  (KowWin est)
  Log Kaw used:  -9.858  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.398
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1851
   Biowin2 (Non-Linear Model)     :   0.9538
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.4727  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2414  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7808
   Biowin6 (MITI Non-Linear Model):   0.6119
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7352
 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):  6.19E-010 Pa (4.64E-012 mm Hg)
  Log Koa (Koawin est  ): 10.398
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.85E+003 
       Octanol/air (Koa) model:  0.00614 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.329 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 242.0981 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.530 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.795000 E-17 cm3/molecule-sec
      Half-Life =     0.638 Days (at 7E11 mol/cm3)
      Half-Life =     15.323 Hrs
   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    :  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: 0.54 (estimated)

 Volatilization from Water:
    Henry LC:  3.39E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.721E+008  hours   (1.134E+007 days)
    Half-Life from Model Lake : 2.968E+009  hours   (1.237E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.183           0.992        1000       
   Water     41.5            208          1000       
   Soil      58.3            416          1000       
   Sediment  0.074           1.87e+003    0          
     Persistence Time: 246 hr




                    

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