ChemSpider 2D Image | 5,8-Dihydroxy-1,4-naphthoquinone | C10H6O4

5,8-Dihydroxy-1,4-naphthoquinone

  • Molecular FormulaC10H6O4
  • Average mass190.152 Da
  • Monoisotopic mass190.026611 Da
  • ChemSpider ID9735

More details:

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

1,4-Naphthalenedione, 5,8-dihydroxy- [ACD/Index Name]
207-495-4 [EINECS]
475-38-7 [RN]
5,8-dihydroxy-1,4-dihydronaphthalene-1,4-dione
5,8-Dihydroxy-1,4-naphthalenedione
5,8-Dihydroxy-1,4-naphthochinon [German] [ACD/IUPAC Name]
5,8-Dihydroxy-1,4-naphthoquinone [ACD/IUPAC Name] [Wiki]
5,8-Dihydroxy-1,4-naphtoquinone [French] [ACD/IUPAC Name]
5,8-Dihydroxynaphthalene-1,4-dione
MFCD00001685 [MDL number]
More...

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

37790_FLUKA [DBID]
388513_ALDRICH [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 498.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 79.5±3.0 kJ/mol
Flash Point: 269.2±25.2 °C
Index of Refraction: 1.710
Molar Refractivity: 46.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.82
ACD/LogD (pH 5.5): 1.95
ACD/BCF (pH 5.5): 17.67
ACD/KOC (pH 5.5): 269.34
ACD/LogD (pH 7.4): 1.38
ACD/BCF (pH 7.4): 4.75
ACD/KOC (pH 7.4): 72.40
Polar Surface Area: 75 Å2
Polarizability: 18.5±0.5 10-24cm3
Surface Tension: 83.5±3.0 dyne/cm
Molar Volume: 119.4±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) =  2.25
    Log Kow (Exper. database match) =  1.79
       Exper. Ref:  Sangster (1994)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  375.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  154.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.23E-008  (Modified Grain method)
    MP  (exp database):  232 deg C
    Subcooled liquid VP: 2.07E-006 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):  5522
       log Kow used: 1.79 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  60817 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols
       Quinone/Hydroquinone

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.38E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.573E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.79  (exp database)
  Log Kaw used:  -8.860  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.650
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9023
   Biowin2 (Non-Linear Model)     :   0.7720
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8467  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6083  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5392
   Biowin6 (MITI Non-Linear Model):   0.4943
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1242
 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):  0.000276 Pa (2.07E-006 mm Hg)
  Log Koa (Koawin est  ): 10.650
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0109 
       Octanol/air (Koa) model:  0.011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.282 
       Mackay model           :  0.465 
       Octanol/air (Koa) model:  0.467 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.3518 E-12 cm3/molecule-sec
      Half-Life =     0.942 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.307 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.374 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  43.88
      Log Koc:  1.642 

 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 = -0.162 (BCF = 0.6891)
       log Kow used: 1.79 (expkow database)

 Volatilization from Water:
    Henry LC:  3.38E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.389E+007  hours   (9.953E+005 days)
    Half-Life from Model Lake : 2.606E+008  hours   (1.086E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.09  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.00  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       0.00326         19.8         1000       
   Water     25.3            360          1000       
   Soil      74.6            720          1000       
   Sediment  0.0731          3.24e+003    0          
     Persistence Time: 685 hr

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