ChemSpider 2D Image | 4-Hydroxy-1,2-naphthalenedione | C10H6O3

4-Hydroxy-1,2-naphthalenedione

  • Molecular FormulaC10H6O3
  • Average mass174.153 Da
  • Monoisotopic mass174.031693 Da
  • ChemSpider ID6498

More details:






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

1,2-Naphthalenedione, 4-hydroxy- [ACD/Index Name]
4-Hydroxy-1,2-naphtalènedione [French] [ACD/IUPAC Name]
4-Hydroxy-1,2-naphthalenedione [ACD/IUPAC Name]
4-Hydroxy-1,2-naphthalindion [German] [ACD/IUPAC Name]
1,4-NAPHTHALENEDIONE, HYDROXY-
1,4-naphthoquinone, 2-hydroxy-
201-496-3 [EINECS]
27699-93-0 [RN]
2-Hydroxy-[1,4]naphthoquinone
2-Hydroxy-1,4-naphoquinone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI3-12099 [DBID]
AIDS048461 [DBID]
AIDS-048461 [DBID]
BRN 1565260 [DBID]
C.I. 75480 [DBID]
C10368 [DBID]
CCRIS 6248 [DBID]
CHEBI:6395 [DBID]
DivK1c_006578 [DBID]
KBio1_001522 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 352.4±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 63.0±3.0 kJ/mol
Flash Point: 181.1±24.4 °C
Index of Refraction: 1.681
Molar Refractivity: 44.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.24
ACD/LogD (pH 5.5): -0.35
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.18
ACD/LogD (pH 7.4): -2.11
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 54 Å2
Polarizability: 17.6±0.5 10-24cm3
Surface Tension: 73.2±3.0 dyne/cm
Molar Volume: 117.5±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) =  1.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  357.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  120.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.63E-007  (Modified Grain method)
    Subcooled liquid VP: 3.22E-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):  5287
       log Kow used: 1.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  259.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.21E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.573E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.22  (KowWin est)
  Log Kaw used:  -10.306  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.526
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8234
   Biowin2 (Non-Linear Model)     :   0.8394
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9743  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7259  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3942
   Biowin6 (MITI Non-Linear Model):   0.2711
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5136
 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):  0.000429 Pa (3.22E-006 mm Hg)
  Log Koa (Koawin est  ): 11.526
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00699 
       Octanol/air (Koa) model:  0.0824 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.202 
       Mackay model           :  0.359 
       Octanol/air (Koa) model:  0.868 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.2261 E-12 cm3/molecule-sec
      Half-Life =     0.332 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.983 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.28 (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 = 0.243 (BCF = 1.75)
       log Kow used: 1.22 (estimated)

 Volatilization from Water:
    Henry LC:  1.21E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.386E+008  hours   (2.661E+007 days)
    Half-Life from Model Lake : 6.966E+009  hours   (2.903E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       3.38e-005       4.95         1000       
   Water     32.5            360          1000       
   Soil      67.4            720          1000       
   Sediment  0.0688          3.24e+003    0          
     Persistence Time: 625 hr




                    

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