ChemSpider 2D Image | 1,1,4,4-Tetramethyl-2,3-tetralindione | C14H16O2

1,1,4,4-Tetramethyl-2,3-tetralindione

  • Molecular FormulaC14H16O2
  • Average mass216.276 Da
  • Monoisotopic mass216.115036 Da
  • ChemSpider ID512443

More details:

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

1,1,4,4-Tétraméthyl-1,4-dihydro-2,3-naphtalènedione [French] [ACD/IUPAC Name]
1,1,4,4-Tetramethyl-1,4-dihydro-2,3-naphthalenedione [ACD/IUPAC Name]
1,1,4,4-Tetramethyl-1,4-dihydro-2,3-naphthalindion [German] [ACD/IUPAC Name]
1,1,4,4-tetramethyl-1,4-dihydronaphthalene-2,3-dione
1,1,4,4-Tetramethyl-2,3-tetralindione
2,3-Naphthalenedione, 1,4-dihydro-1,1,4,4-tetramethyl- [ACD/Index Name]
1,4-Dihydro-1,1,4,4-tetramethyl-2,3-naphthalenedione
17471-49-7 [RN]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 320.5±31.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.2±3.0 kJ/mol
Flash Point: 129.5±10.5 °C
Index of Refraction: 1.513
Molar Refractivity: 61.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.12
ACD/LogD (pH 5.5): 3.11
ACD/BCF (pH 5.5): 136.71
ACD/KOC (pH 5.5): 1175.99
ACD/LogD (pH 7.4): 3.11
ACD/BCF (pH 7.4): 136.71
ACD/KOC (pH 7.4): 1175.99
Polar Surface Area: 34 Å2
Polarizability: 24.6±0.5 10-24cm3
Surface Tension: 33.5±3.0 dyne/cm
Molar Volume: 206.1±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) =  2.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  331.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  111.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000359 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):  630.2
       log Kow used: 2.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.459 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.81E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.258E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.06  (KowWin est)
  Log Kaw used:  -6.131  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.191
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2767
   Biowin2 (Non-Linear Model)     :   0.0291
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2970  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2288  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2385
   Biowin6 (MITI Non-Linear Model):   0.0861
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5324
 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):  0.0479 Pa (0.000359 mm Hg)
  Log Koa (Koawin est  ): 8.191
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.27E-005 
       Octanol/air (Koa) model:  3.81E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00226 
       Mackay model           :  0.00499 
       Octanol/air (Koa) model:  0.00304 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.2751 E-12 cm3/molecule-sec
      Half-Life =     1.470 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.643 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00362 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  126.2
      Log Koc:  2.101 

 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 = 0.884 (BCF = 7.659)
       log Kow used: 2.06 (estimated)

 Volatilization from Water:
    Henry LC:  1.81E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.757E+004  hours   (1982 days)
    Half-Life from Model Lake : 5.191E+005  hours   (2.163E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.31  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.21  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       0.152           35.3         1000       
   Water     22.8            900          1000       
   Soil      76.9            1.8e+003     1000       
   Sediment  0.0947          8.1e+003     0          
     Persistence Time: 1.34e+003 hr

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