ChemSpider 2D Image | Juglone | C10H6O3

Juglone

  • Molecular FormulaC10H6O3
  • Average mass174.153 Da
  • Monoisotopic mass174.031693 Da
  • ChemSpider ID3674

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Featured data source



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

1,4-Naphthalenedione, 5-hydroxy- [ACD/Index Name]
207-567-5 [EINECS]
481-39-0 [RN]
5-HNQ
5-hydroxy-1,4-dihydronaphthalene-1,4-dione
5-Hydroxy-1,4-naftochinon [Czech]
5-Hydroxy-1,4-naphthochinon [German] [ACD/IUPAC Name]
5-Hydroxy-1,4-naphthochinone
5-Hydroxy-1,4-naphthoquinone [ACD/IUPAC Name]
5-Hydroxy-1,4-naphtoquinone [French] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

W6Q80SK9L6 [DBID]
59990_FLUKA [DBID]
AIDS005215 [DBID]
AIDS-005215 [DBID]
Bio1_000441 [DBID]
Bio1_000930 [DBID]
Bio1_001419 [DBID]
Bio2_000409 [DBID]
Bio2_000889 [DBID]
BRN 1909764 [DBID]
More...

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

Density: 1.4±0.1 g/cm3
Boiling Point: 385.8±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 66.0±3.0 kJ/mol
Flash Point: 201.3±24.4 °C
Index of Refraction: 1.662
Molar Refractivity: 44.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.86
ACD/LogD (pH 5.5): 1.80
ACD/BCF (pH 5.5): 13.57
ACD/KOC (pH 5.5): 220.10
ACD/LogD (pH 7.4): 0.97
ACD/BCF (pH 7.4): 1.97
ACD/KOC (pH 7.4): 31.98
Polar Surface Area: 54 Å2
Polarizability: 17.8±0.5 10-24cm3
Surface Tension: 66.7±3.0 dyne/cm
Molar Volume: 121.0±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) =  1.96
    Log Kow (Exper. database match) =  1.92
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  341.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  123.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.81E-006  (Modified Grain method)
    MP  (exp database):  155 deg C
    Subcooled liquid VP: 5.99E-005 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):  5121
       log Kow used: 1.92 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9639 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 :   2.58E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.257E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.92  (exp database)
  Log Kaw used:  -7.977  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.897
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7941
   Biowin2 (Non-Linear Model)     :   0.6314
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8257  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5917  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5308
   Biowin6 (MITI Non-Linear Model):   0.5177
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3003
 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):  0.00799 Pa (5.99E-005 mm Hg)
  Log Koa (Koawin est  ): 9.897
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000376 
       Octanol/air (Koa) model:  0.00194 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0134 
       Mackay model           :  0.0292 
       Octanol/air (Koa) model:  0.134 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.2016 E-12 cm3/molecule-sec
      Half-Life =     0.704 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.443 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): 0.0213 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  26.54
      Log Koc:  1.424 

 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 = -0.062 (BCF = 0.8678)
       log Kow used: 1.92 (expkow database)

 Volatilization from Water:
    Henry LC:  2.58E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.995E+006  hours   (1.248E+005 days)
    Half-Life from Model Lake : 3.267E+007  hours   (1.361E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.18  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.08  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       0.00518         15.2         1000       
   Water     23.7            360          1000       
   Soil      76.2            720          1000       
   Sediment  0.0771          3.24e+003    0          
     Persistence Time: 699 hr




                    

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