ChemSpider 2D Image | 2,2,3,3-Tetrahydroxy-2,3-dihydro-1,4-naphthalenedione | C10H8O6

2,2,3,3-Tetrahydroxy-2,3-dihydro-1,4-naphthalenedione

  • Molecular FormulaC10H8O6
  • Average mass224.167 Da
  • Monoisotopic mass224.032089 Da
  • ChemSpider ID788929

More details:






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

1,4-Naphthalenedione, 2,3-dihydro-2,2,3,3-tetrahydroxy- [ACD/Index Name]
2,2,3,3-Tétrahydroxy-2,3-dihydro-1,4-naphtalènedione [French] [ACD/IUPAC Name]
2,2,3,3-Tetrahydroxy-2,3-dihydro-1,4-naphthalenedione [ACD/IUPAC Name]
2,2,3,3-Tetrahydroxy-2,3-dihydro-1,4-naphthalindion [German] [ACD/IUPAC Name]
2,2,3,3-tetrahydroxy-2,3-dihydronaphthalene-1,4-dione
1,2,3,4-tetrahydro-1,4-dioxo-2,2,3,3-tetrahydroxynaphthalene
100343-43-9 [RN]
2,2,3,3-tetrahydroxy-1,2,3,4-tetrahydronaphthalene-1,4-dione
2,2,3,3-Tetrahydroxy-2,3-dihydro-[1,4]naphthoquinone
2,2,3,3-tetrahydroxynaphthalene-1,4-dione
More...

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

AI-981/15171007 [DBID]
ZINC00481038 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Chemical Class:

      A ketone hydrate that is naphthalene-1,2,3,4-tetrone in which water has been added to the keto groups at positions 2 and 3. It has been used as an antiviral agent in nasal ointment. ChEBI CHEBI:78857

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

Density: 2.0±0.1 g/cm3
Boiling Point: 429.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.2±3.0 kJ/mol
Flash Point: 227.6±25.2 °C
Index of Refraction: 1.816
Molar Refractivity: 49.5±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.58
ACD/LogD (pH 5.5): -0.43
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 13.88
ACD/LogD (pH 7.4): -0.45
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 13.18
Polar Surface Area: 115 Å2
Polarizability: 19.6±0.5 10-24cm3
Surface Tension: 156.7±3.0 dyne/cm
Molar Volume: 114.1±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) =  2.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  422.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.63E-010  (Modified Grain method)
    Subcooled liquid VP: 6.13E-009 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):  312.5
       log Kow used: 2.37 (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:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.56E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.539E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.36  (KowWin est)
  Log Kaw used:  -7.980  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.340
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2866
   Biowin2 (Non-Linear Model)     :   0.0107
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2346  (months      )
   Biowin4 (Primary Survey Model) :   3.1730  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4488
   Biowin6 (MITI Non-Linear Model):   0.2688
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9979
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  8.17E-007 Pa (6.13E-009 mm Hg)
  Log Koa (Koawin est  ): 10.340
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.67 
       Octanol/air (Koa) model:  0.00537 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.301 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.3092 E-12 cm3/molecule-sec
      Half-Life =     8.170 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    98.038 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (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 = 0.281 (BCF = 1.91)
       log Kow used: 2.37 (estimated)

 Volatilization from Water:
    Henry LC:  2.56E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.424E+006  hours   (1.427E+005 days)
    Half-Life from Model Lake : 3.736E+007  hours   (1.556E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.76  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.66  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       0.162           196          1000       
   Water     17              1.44e+003    1000       
   Soil      82.7            2.88e+003    1000       
   Sediment  0.114           1.3e+004     0          
     Persistence Time: 2.11e+003 hr




                    

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