ChemSpider 2D Image | 3,6-Dioxo-1,4-cyclohexadiene-1,2,4,5-tetrayl tetrapropanoate | C18H20O10

3,6-Dioxo-1,4-cyclohexadiene-1,2,4,5-tetrayl tetrapropanoate

  • Molecular FormulaC18H20O10
  • Average mass396.345 Da
  • Monoisotopic mass396.105652 Da
  • ChemSpider ID228666

More details:

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

2,5-Cyclohexadiene-1,4-dione, 2,3,5,6-tetrakis(1-oxopropoxy)- [ACD/Index Name]
3,6-Dioxo-1,4-cyclohexadien-1,2,4,5-tetrayl-tetrapropanoat [German] [ACD/IUPAC Name]
3,6-Dioxo-1,4-cyclohexadiene-1,2,4,5-tetrayl tetrapropanoate [ACD/IUPAC Name]
Tetrapropanoate de 3,6-dioxo-1,4-cyclohexadiène-1,2,4,5-tétrayle [French] [ACD/IUPAC Name]
20129-62-8 [RN]
20228-97-1 [RN]
3,6-DIOXOCYCLOHEXA-1,4-DIENE-1,2,4,5-TETRAYL TETRAPROPANOATE
3,6-Dioxocyclohexa-1,4-diene-1,2,4,5-tetrayl tetrapropionate

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

NCIOpen2_009824 [DBID]
NSC91867 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 496.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.4±3.0 kJ/mol
Flash Point: 216.1±28.8 °C
Index of Refraction: 1.515
Molar Refractivity: 89.9±0.4 cm3
#H bond acceptors: 10
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 1.81
ACD/LogD (pH 5.5): 1.43
ACD/BCF (pH 5.5): 7.16
ACD/KOC (pH 5.5): 142.40
ACD/LogD (pH 7.4): 1.43
ACD/BCF (pH 7.4): 7.16
ACD/KOC (pH 7.4): 142.40
Polar Surface Area: 139 Å2
Polarizability: 35.6±0.5 10-24cm3
Surface Tension: 50.4±5.0 dyne/cm
Molar Volume: 298.1±5.0 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) =  3.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  472.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.24E-009  (Modified Grain method)
    Subcooled liquid VP: 1.38E-007 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):  4.039
       log Kow used: 3.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3015.9 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 :   1.21E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.183E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.40  (KowWin est)
  Log Kaw used:  -10.306  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.706
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2692
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8392  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1473  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.3427
   Biowin6 (MITI Non-Linear Model):   0.9870
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5254
 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):  1.84E-005 Pa (1.38E-007 mm Hg)
  Log Koa (Koawin est  ): 13.706
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.163 
       Octanol/air (Koa) model:  12.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.855 
       Mackay model           :  0.929 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.7773 E-12 cm3/molecule-sec
      Half-Life =     0.372 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.460 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.350000 E-17 cm3/molecule-sec
      Half-Life =     3.274 Days (at 7E11 mol/cm3)
      Half-Life =     78.583 Hrs
   Fraction sorbed to airborne particulates (phi): 0.892 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  334.4
      Log Koc:  2.524 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.292E-001  L/mol-sec
  Kb Half-Life at pH 8:      15.157  days   
  Kb Half-Life at pH 7:     151.573  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.917 (BCF = 82.57)
       log Kow used: 3.40 (estimated)

 Volatilization from Water:
    Henry LC:  1.21E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.633E+008  hours   (4.014E+007 days)
    Half-Life from Model Lake : 1.051E+010  hours   (4.379E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              10.95  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.78  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       0.000188        8.01         1000       
   Water     16.3            360          1000       
   Soil      83.2            720          1000       
   Sediment  0.589           3.24e+003    0          
     Persistence Time: 783 hr

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