ChemSpider 2D Image | 1,3-Dioxane-4,6-dione | C4H4O4

1,3-Dioxane-4,6-dione

  • Molecular FormulaC4H4O4
  • Average mass116.072 Da
  • Monoisotopic mass116.010956 Da
  • ChemSpider ID212266

More details:






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

1,3-Dioxan-4,6-dion [German] [ACD/IUPAC Name]
1,3-Dioxane-4,6-dione [ACD/Index Name] [ACD/IUPAC Name]
1,3-Dioxane-4,6-dione [French] [ACD/IUPAC Name]
4354-85-2 [RN]
5428-29-5 [RN]

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

NSC51765 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 457.7±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.8±3.0 kJ/mol
Flash Point: 266.0±25.2 °C
Index of Refraction: 1.450
Molar Refractivity: 21.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -2.43
ACD/LogD (pH 5.5): -1.52
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.54
ACD/LogD (pH 7.4): -1.52
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.54
Polar Surface Area: 53 Å2
Polarizability: 8.7±0.5 10-24cm3
Surface Tension: 45.3±3.0 dyne/cm
Molar Volume: 81.5±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) =  3.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  286.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  12.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00394  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  188
       log Kow used: 3.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.3647e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.39E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.201E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.21  (KowWin est)
  Log Kaw used:  -5.245  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.455
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0406
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2231  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1382  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0937
   Biowin6 (MITI Non-Linear Model):   0.9894
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9398
 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):  0.525 Pa (0.00394 mm Hg)
  Log Koa (Koawin est  ): 8.455
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.71E-006 
       Octanol/air (Koa) model:  7E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000206 
       Mackay model           :  0.000457 
       Octanol/air (Koa) model:  0.00557 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.4808 E-12 cm3/molecule-sec
      Half-Life =     4.312 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    51.738 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000331 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.046
      Log Koc:  0.020 

 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 = 1.772 (BCF = 59.14)
       log Kow used: 3.21 (estimated)

 Volatilization from Water:
    Henry LC:  1.39E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4539  hours   (189.1 days)
    Half-Life from Model Lake : 4.961E+004  hours   (2067 days)

 Removal In Wastewater Treatment:
    Total removal:               7.94  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.79  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       1.46            103          1000       
   Water     19.4            360          1000       
   Soil      78.7            720          1000       
   Sediment  0.483           3.24e+003    0          
     Persistence Time: 637 hr




                    

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