ChemSpider 2D Image | QL7000000 | C10H6O2

QL7000000

  • Molecular FormulaC10H6O2
  • Average mass158.153 Da
  • Monoisotopic mass158.036774 Da
  • ChemSpider ID10217

More details:

Featured data source
The Merck Index Online

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

1,2-dihydronaphthalene-1,2-dione
1,2-Hydronaphthoquinone
1,2-Naphtalènedione [French] [ACD/IUPAC Name]
1,2-Naphthalenedione [ACD/Index Name] [ACD/IUPAC Name]
1,2-Naphthalindion [German] [ACD/IUPAC Name]
1,2-NAPHTHOQUINONE
208-360-2 [EINECS]
524-42-5 [RN]
b-Naphthoquinone
MFCD00001698 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

606546 [DBID]
804K62F61Q [DBID]
346616_ALDRICH [DBID]
70360_FLUKA [DBID]
AI3-14930 [DBID]
AIDS017889 [DBID]
AIDS-017889 [DBID]
BRN 0606546 [DBID]
C14783 [DBID]
CCRIS 1558 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Toxicity:

      Organic Compound; Fuel; Ester; Pollutant; Cigarette Toxin; Synthetic Compound Toxin, Toxin-Target Database T3D4636

    • Chemical Class:

      The parent structure of the family of 1,2-naphthoquinones, in which the oxo groups of the quinone moiety are at positions 1 and 2 of the naphthalene ring. It is a metabolite of naphthalene and is foun d in diesel exhaust particles. ChEBI CHEBI:34055
  • Gas Chromatography

    • Retention Index (Kovats):

      1491 (estimated with error: 57) NIST Spectra mainlib_290518, replib_118653, replib_233259

    • Retention Index (Lee):

      264.1 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 300 C; Start time: 2 min; CAS no: 524425; Active phase: SPB-5; Data type: Lee RI; Authors: Knobloch, T.; Engewald, W., Identification of some polar polycyclic compounds in emissions from brown-coal-fired residential stoves, J. Hi. Res. Chromatogr., 16, 1993, 239-242.) NIST Spectra nist ri

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

Density: 1.3±0.1 g/cm3
Boiling Point: 296.1±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.6±3.0 kJ/mol
Flash Point: 117.4±11.0 °C
Index of Refraction: 1.617
Molar Refractivity: 42.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.48
ACD/LogD (pH 5.5): 1.44
ACD/BCF (pH 5.5): 7.32
ACD/KOC (pH 5.5): 144.76
ACD/LogD (pH 7.4): 1.44
ACD/BCF (pH 7.4): 7.32
ACD/KOC (pH 7.4): 144.76
Polar Surface Area: 34 Å2
Polarizability: 17.0±0.5 10-24cm3
Surface Tension: 52.9±3.0 dyne/cm
Molar Volume: 122.6±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) =  2.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  301.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  82.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000108  (Modified Grain method)
    MP  (exp database):  146 deg C
    Subcooled liquid VP: 0.00183 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):  1101
       log Kow used: 2.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  236.02 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.19E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.041E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.11  (KowWin est)
  Log Kaw used:  -6.766  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.876
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6723
   Biowin2 (Non-Linear Model)     :   0.6820
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8497  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6196  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2869
   Biowin6 (MITI Non-Linear Model):   0.1820
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3073
 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):  0.244 Pa (0.00183 mm Hg)
  Log Koa (Koawin est  ): 8.876
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.23E-005 
       Octanol/air (Koa) model:  0.000185 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000444 
       Mackay model           :  0.000983 
       Octanol/air (Koa) model:  0.0145 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.9511 E-12 cm3/molecule-sec
      Half-Life =     0.826 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.911 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): 0.000713 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  19.99
      Log Koc:  1.301 

 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 = 0.925 (BCF = 8.411)
       log Kow used: 2.11 (estimated)

 Volatilization from Water:
    Henry LC:  4.19E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.757E+005  hours   (7322 days)
    Half-Life from Model Lake : 1.917E+006  hours   (7.988E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.36  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.26  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       0.072           7.89         1000       
   Water     22.4            360          1000       
   Soil      77.4            720          1000       
   Sediment  0.0898          3.24e+003    0          
     Persistence Time: 679 hr

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