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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