ChemSpider 2D Image | Oxane-3,5-dione | C5H6O3

Oxane-3,5-dione

  • Molecular FormulaC5H6O3
  • Average mass114.099 Da
  • Monoisotopic mass114.031693 Da
  • ChemSpider ID288028

More details:

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

2H-Pyran-3,5(4H,6H)-dion [German] [ACD/IUPAC Name]
2H-Pyran-3,5(4H,6H)-dione [ACD/Index Name] [ACD/IUPAC Name]
2H-Pyrane-3,5(4H,6H)-dione [French] [ACD/IUPAC Name]
61363-56-2 [RN]
Oxane-3,5-dione
PYRAN-3,5-DIONE
"OXANE-3,5-DIONE"|"OXANE-3,5-DIONE"
1-Methylimidazole-4,5-dicarbonitrile
2H-4,6-dihydropyran-3,5-dione
AC1L6VX4
More...

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

CCRIS 4693 [DBID]
NSC293808 [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: 275.1±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 51.3±3.0 kJ/mol
    Flash Point: 123.4±24.6 °C
    Index of Refraction: 1.463
    Molar Refractivity: 24.9±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: -1.43
    ACD/LogD (pH 5.5): -0.22
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 17.99
    ACD/LogD (pH 7.4): -0.23
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 17.74
    Polar Surface Area: 43 Å2
    Polarizability: 9.9±0.5 10-24cm3
    Surface Tension: 42.7±3.0 dyne/cm
    Molar Volume: 90.5±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) =  -0.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  218.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  30.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.179  (Modified Grain method)
    Subcooled liquid VP: 0.201 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):  1.964e+005
       log Kow used: -0.32 (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 :   6.50E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.368E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.32  (KowWin est)
  Log Kaw used:  -6.576  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.256
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3595
   Biowin2 (Non-Linear Model)     :   0.0499
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8934  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6289  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6688
   Biowin6 (MITI Non-Linear Model):   0.8177
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5650
 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):  26.8 Pa (0.201 mm Hg)
  Log Koa (Koawin est  ): 6.256
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.12E-007 
       Octanol/air (Koa) model:  4.43E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.04E-006 
       Mackay model           :  8.96E-006 
       Octanol/air (Koa) model:  3.54E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.0715 E-12 cm3/molecule-sec
      Half-Life =     1.179 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.149 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.5E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1
      Log Koc:  0.000 

 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: -0.32 (estimated)

 Volatilization from Water:
    Henry LC:  6.5E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.622E+004  hours   (4009 days)
    Half-Life from Model Lake :  1.05E+006  hours   (4.374E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.146           28.3         1000       
   Water     39.2            360          1000       
   Soil      60.6            720          1000       
   Sediment  0.072           3.24e+003    0          
     Persistence Time: 562 hr

    Click to predict properties on the Chemicalize site


    Advertisement