ChemSpider 2D Image | 6-Methylnaphthoquinone | C11H8O2

6-Methylnaphthoquinone

  • Molecular FormulaC11H8O2
  • Average mass172.180 Da
  • Monoisotopic mass172.052429 Da
  • ChemSpider ID520720

More details:

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

1,4-Naphthalenedione, 6-methyl- [ACD/Index Name]
605-93-6 [RN]
6-Methyl-1,4-naphthochinon [German] [ACD/IUPAC Name]
6-Methyl-1,4-naphthoquinone [ACD/IUPAC Name]
6-Méthyl-1,4-naphtoquinone [French] [ACD/IUPAC Name]
6-methylnaphthalene-1,4-dione
6-Methylnaphthoquinone
6-Methyl-[1,4]naphthoquinone
6-Methyl-1,4-naphthalene-1,4-dione
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL350202/
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 341.9±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.6±3.0 kJ/mol
Flash Point: 128.3±24.9 °C
Index of Refraction: 1.604
Molar Refractivity: 47.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.25
ACD/LogD (pH 5.5): 2.10
ACD/BCF (pH 5.5): 23.25
ACD/KOC (pH 5.5): 330.92
ACD/LogD (pH 7.4): 2.10
ACD/BCF (pH 7.4): 23.25
ACD/KOC (pH 7.4): 330.92
Polar Surface Area: 34 Å2
Polarizability: 18.9±0.5 10-24cm3
Surface Tension: 49.8±3.0 dyne/cm
Molar Volume: 138.8±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) =  2.21
    Log Kow (Exper. database match) =  2.10
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  315.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  96.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000175  (Modified Grain method)
    Subcooled liquid VP: 0.000859 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):  966.2
       log Kow used: 2.10 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  100 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.17E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.103E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.10  (exp database)
  Log Kaw used:  -7.052  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.152
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7339
   Biowin2 (Non-Linear Model)     :   0.5584
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6989  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4863  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5139
   Biowin6 (MITI Non-Linear Model):   0.4866
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7528
 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):  0.115 Pa (0.000859 mm Hg)
  Log Koa (Koawin est  ): 9.152
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.62E-005 
       Octanol/air (Koa) model:  0.000348 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000945 
       Mackay model           :  0.00209 
       Octanol/air (Koa) model:  0.0271 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.3479 E-12 cm3/molecule-sec
      Half-Life =     2.460 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.521 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.00152 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  26
      Log Koc:  1.415 

 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 = 0.077 (BCF = 1.194)
       log Kow used: 2.10 (expkow database)

 Volatilization from Water:
    Henry LC:  2.17E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.54E+005  hours   (1.475E+004 days)
    Half-Life from Model Lake : 3.862E+006  hours   (1.609E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.35  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.25  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       0.0199          42.9         1000       
   Water     21.4            900          1000       
   Soil      78.5            1.8e+003     1000       
   Sediment  0.0934          8.1e+003     0          
     Persistence Time: 1.46e+003 hr

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