ChemSpider 2D Image | Dioxane tetraketone | C4O6

Dioxane tetraketone

  • Molecular FormulaC4O6
  • Average mass144.039 Da
  • Monoisotopic mass143.969482 Da
  • ChemSpider ID8710170

More details:






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

1,4-Dioxan-2,3,5,6-tetron [German] [ACD/IUPAC Name]
1,4-Dioxane-2,3,5,6-tetrone [ACD/Index Name] [ACD/IUPAC Name]
1,4-Dioxane-2,3,5,6-tétrone [French] [ACD/IUPAC Name]
213967-57-8 [RN]
Dioxane tetraketone [Wiki]

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

Density: 1.9±0.1 g/cm3
Boiling Point: 209.5±23.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.6±3.0 kJ/mol
Flash Point: 86.9±22.7 °C
Index of Refraction: 1.507
Molar Refractivity: 22.2±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -1.85
ACD/LogD (pH 5.5): -1.34
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.47
ACD/LogD (pH 7.4): -1.34
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.47
Polar Surface Area: 87 Å2
Polarizability: 8.8±0.5 10-24cm3
Surface Tension: 78.6±3.0 dyne/cm
Molar Volume: 74.5±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) =  -0.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  250.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -5.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0261  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.484e+005
       log Kow used: -0.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.01E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.991E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.57  (KowWin est)
  Log Kaw used:  -5.085  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.515
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6790
   Biowin2 (Non-Linear Model)     :   0.7238
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8809  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6399  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2836
   Biowin6 (MITI Non-Linear Model):   0.1635
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8361
 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):  3.41 Pa (0.0256 mm Hg)
  Log Koa (Koawin est  ): 4.515
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.79E-007 
       Octanol/air (Koa) model:  8.04E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.17E-005 
       Mackay model           :  7.03E-005 
       Octanol/air (Koa) model:  6.43E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0000 E-12 cm3/molecule-sec
      Half-Life =   -------
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.1E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.57 (estimated)

 Volatilization from Water:
    Henry LC:  2.01E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3497  hours   (145.7 days)
    Half-Life from Model Lake : 3.825E+004  hours   (1594 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.24            1e+005       1000       
   Water     41.1            360          1000       
   Soil      55.6            720          1000       
   Sediment  0.0753          3.24e+003    0          
     Persistence Time: 485 hr




                    

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