InChI=1/C12H10O2/c1-7-4-3-5-9-6-8(2)11(13)12(14)10(7)9/h3-6H,1-2H3

Inherent Properties, Identifiers and References

ChemSpider ID:	331722
Empirical Formula:	C₁₂H₁₀O₂
Molecular Weight:	186.2066
Nominal Mass:	186 Da
Average Mass:	186.2066 Da
Monoisotopic Mass:	186.06808 Da

Systematic Name:

3,8-dimethylnaphthalene-1,2-dione

SMILES:

O=C2/C(=C\c1c(c(ccc1)C)C2=O)C Copy

InChI:

InChI=1/C12H10O2/c1-7-4-3-5-9-6-8(2)11(13)12(14)10(7)9/h3-6H,1-2H3 Copy

InChIKey:

DKHAQNNRAKURNG-UHFFFAOYAE

Std. InChI:

InChI=1S/C12H10O2/c1-7-4-3-5-9-6-8(2)11(13)12(14)10(7)9/h3-6H,1-2H3 Copy

Std. InChIKey:

DKHAQNNRAKURNG-UHFFFAOYSA-N

Patents

Articles

Identifiers

Predicted Properties

Pred. Prop. (ACD/Labs)
Pred. Prop. (EPISuite)
NMRShiftDB

ACD/LogP:	2.53	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):		ACD/LogD (pH 7.4):
ACD/BCF (pH 5.5):		ACD/BCF (pH 7.4):
ACD/KOC (pH 5.5):		ACD/KOC (pH 7.4):
#H bond acceptors:	2	#H bond donors:	0
#Freely Rotating Bonds:	0	Polar Surface Area:	34.14 Å²
Index of Refraction:	1.583	Molar Refractivity:	52.43 cm³
Molar Volume:	156.8 cm³	Polarizability:	20.78 10^-24cm³
Surface Tension:	44.5 dyne/cm	Density:	1.187 g/cm³
Flash Point:	132.3 °C	Enthalpy of Vaporization:	56.84 kJ/mol
Boiling Point:	326.2 °C at 760 mmHg	Vapour Pressure:	0.000219 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  327.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  101.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.1E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000447 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):  94.08
       log Kow used: 3.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  39.558 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.24E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.109E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.20  (KowWin est)
  Log Kaw used:  -6.529  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.729
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7136
   Biowin2 (Non-Linear Model)     :   0.7194
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7128  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5105  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2309
   Biowin6 (MITI Non-Linear Model):   0.1058
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0249
 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):  0.0596 Pa (0.000447 mm Hg)
  Log Koa (Koawin est  ): 9.729
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.03E-005 
       Octanol/air (Koa) model:  0.00132 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00181 
       Mackay model           :  0.00401 
       Octanol/air (Koa) model:  0.0952 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.0495 E-12 cm3/molecule-sec
      Half-Life =     0.305 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.662 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00291 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  54.66
      Log Koc:  1.738 

 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 = 1.768 (BCF = 58.57)
       log Kow used: 3.20 (estimated)

 Volatilization from Water:
    Henry LC:  7.24E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.104E+005  hours   (4598 days)
    Half-Life from Model Lake : 1.204E+006  hours   (5.016E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               7.80  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.66  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       0.0309          1.58         1000       
   Water     15.1            900          1000       
   Soil      84.3            1.8e+003     1000       
   Sediment  0.541           8.1e+003     0          
     Persistence Time: 1.37e+003 hr

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