ChemSpider 2D Image | 5,8-Dioxo-5,8-dihydronaphthalene-1,4-diyl bis(2,2-dimethylpropanoate) | C20H22O6

5,8-Dioxo-5,8-dihydronaphthalene-1,4-diyl bis(2,2-dimethylpropanoate)

  • Molecular FormulaC20H22O6
  • Average mass358.385 Da
  • Monoisotopic mass358.141632 Da
  • ChemSpider ID2034030

More details:

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

5,8-Dioxo-5,8-dihydronaphthalene-1,4-diyl bis(2,2-dimethylpropanoate) [ACD/IUPAC Name]
5,8-Dioxo-5,8-dihydronaphthalin-1,4-diyl-bis(2,2-dimethylpropanoat) [German] [ACD/IUPAC Name]
Bis(2,2-diméthylpropanoate) de 5,8-dioxo-5,8-dihydronaphtalène-1,4-diyle [French] [ACD/IUPAC Name]
Propanoic acid, 2,2-dimethyl-, 5,8-dihydro-5,8-dioxo-1,4-naphthalenediyl ester [ACD/Index Name]
[4-(2,2-dimethylpropanoyloxy)-5,8-dioxonaphthalen-1-yl] 2,2-dimethylpropanoate
681478-62-6 [RN]
AC1MBM9B
AGN-PC-0KKJ29
AKOS004907812
MFCD01846038

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

ZINC04273518 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 509.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.0±3.0 kJ/mol
    Flash Point: 222.6±30.2 °C
    Index of Refraction: 1.541
    Molar Refractivity: 93.3±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.01
    ACD/LogD (pH 5.5): 3.52
    ACD/BCF (pH 5.5): 280.93
    ACD/KOC (pH 5.5): 1969.32
    ACD/LogD (pH 7.4): 3.52
    ACD/BCF (pH 7.4): 280.93
    ACD/KOC (pH 7.4): 1969.32
    Polar Surface Area: 87 Å2
    Polarizability: 37.0±0.5 10-24cm3
    Surface Tension: 45.5±3.0 dyne/cm
    Molar Volume: 296.9±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) =  4.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  434.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.79E-008  (Modified Grain method)
    Subcooled liquid VP: 1.17E-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):  1.271
       log Kow used: 4.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.1969 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.56E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.777E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.26  (KowWin est)
  Log Kaw used:  -10.195  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.455
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5711
   Biowin2 (Non-Linear Model)     :   0.8489
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2184  (months      )
   Biowin4 (Primary Survey Model) :   3.4373  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7354
   Biowin6 (MITI Non-Linear Model):   0.4876
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0878
 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):  0.000156 Pa (1.17E-006 mm Hg)
  Log Koa (Koawin est  ): 14.455
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0192 
       Octanol/air (Koa) model:  70 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.41 
       Mackay model           :  0.606 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.8272 E-12 cm3/molecule-sec
      Half-Life =     2.795 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    33.537 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): 0.508 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  62.34
      Log Koc:  1.795 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.974E-001  L/mol-sec
  Kb Half-Life at pH 8:      16.126  days   
  Kb Half-Life at pH 7:     161.262  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.739 (BCF = 54.86)
       log Kow used: 4.26 (estimated)

 Volatilization from Water:
    Henry LC:  1.56E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.105E+008  hours   (2.96E+007 days)
    Half-Life from Model Lake : 7.751E+009  hours   (3.23E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              43.12  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.69  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       1.32e-005       47           1000       
   Water     8.12            1.44e+003    1000       
   Soil      87.3            2.88e+003    1000       
   Sediment  4.56            1.3e+004     0          
     Persistence Time: 3e+003 hr

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