ChemSpider 2D Image | 5,8-Dioxo-5,8-dihydronaphthalene-1,4-diyl dioctanoate | C26H34O6

5,8-Dioxo-5,8-dihydronaphthalene-1,4-diyl dioctanoate

  • Molecular FormulaC26H34O6
  • Average mass442.545 Da
  • Monoisotopic mass442.235535 Da
  • ChemSpider ID2034028

More details:






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

5,8-Dioxo-5,8-dihydronaphthalene-1,4-diyl dioctanoate [ACD/IUPAC Name]
5,8-Dioxo-5,8-dihydronaphthalin-1,4-diyl-dioctanoat [German] [ACD/IUPAC Name]
Dioctanoate de 5,8-dioxo-5,8-dihydronaphtalène-1,4-diyle [French] [ACD/IUPAC Name]
Octanoic acid, 5,8-dihydro-5,8-dioxo-1,4-naphthalenediyl ester [ACD/Index Name]
(4-octanoyloxy-5,8-dioxonaphthalen-1-yl) octanoate
681478-60-4 [RN]
AC1MBM95
AGN-PC-0KKJ27
AKOS004901917
MFCD01846036

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.1±0.1 g/cm3
    Boiling Point: 589.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 87.9±3.0 kJ/mol
    Flash Point: 250.8±30.2 °C
    Index of Refraction: 1.524
    Molar Refractivity: 121.2±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 16
    #Rule of 5 Violations: 1
    ACD/LogP: 6.93
    ACD/LogD (pH 5.5): 7.38
    ACD/BCF (pH 5.5): 238509.30
    ACD/KOC (pH 5.5): 245919.70
    ACD/LogD (pH 7.4): 7.38
    ACD/BCF (pH 7.4): 238509.30
    ACD/KOC (pH 7.4): 245919.70
    Polar Surface Area: 87 Å2
    Polarizability: 48.0±0.5 10-24cm3
    Surface Tension: 43.9±3.0 dyne/cm
    Molar Volume: 395.9±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) =  7.43
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  527.52  (Adapted Stein & Brown method)
        Melting Pt (deg C):  212.31  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  5.59E-011  (Modified Grain method)
        Subcooled liquid VP: 5.49E-009 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):  0.0007533
           log Kow used: 7.43 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.00039075 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 :   8.54E-012  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  4.321E-008 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  7.43  (KowWin est)
      Log Kaw used:  -9.457  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  16.887
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.1157
       Biowin2 (Non-Linear Model)     :   0.9995
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   3.0533  (weeks       )
       Biowin4 (Primary Survey Model) :   4.1609  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.9411
       Biowin6 (MITI Non-Linear Model):   0.8580
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.4246
     Ready Biodegradability Prediction:   YES
    
    Hydrocarbon Biodegradation (BioHCwin v1.01):
        Structure incompatible with current estimation method!
    
     Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
      Vapor pressure (liquid/subcooled):  7.32E-007 Pa (5.49E-009 mm Hg)
      Log Koa (Koawin est  ): 16.887
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  4.1 
           Octanol/air (Koa) model:  1.89E+004 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.993 
           Mackay model           :  0.997 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  17.4724 E-12 cm3/molecule-sec
          Half-Life =     0.612 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     7.346 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): 0.995 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  5461
          Log Koc:  3.737 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  5.335E+000  L/mol-sec
      Kb Half-Life at pH 8:       1.504  days   
      Kb Half-Life at pH 7:      15.036  days   
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 1.884 (BCF = 76.59)
           log Kow used: 7.43 (estimated)
    
     Volatilization from Water:
        Henry LC:  8.54E-012 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.442E+008  hours   (6.009E+006 days)
        Half-Life from Model Lake : 1.573E+009  hours   (6.556E+007 days)
    
     Removal In Wastewater Treatment:
        Total removal:              93.96  percent
        Total biodegradation:        0.78  percent
        Total sludge adsorption:    93.19  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       0.0154          13.4         1000       
       Water     3.28            360          1000       
       Soil      40.2            720          1000       
       Sediment  56.5            3.24e+003    0          
         Persistence Time: 1.6e+003 hr
    
    
    
    
                        

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