ChemSpider 2D Image | 3,6-Dihydro-1,2-dioxin | C4H6O2

3,6-Dihydro-1,2-dioxin

  • Molecular FormulaC4H6O2
  • Average mass86.089 Da
  • Monoisotopic mass86.036781 Da
  • ChemSpider ID123836

More details:

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

1,2-Dioxin, 3,6-dihydro- [ACD/Index Name]
3,6-Dihydro-1,2-dioxin
3,6-Dihydro-1,2-dioxin [German] [ACD/IUPAC Name]
3,6-Dihydro-1,2-dioxine [ACD/IUPAC Name]
3,6-Dihydro-1,2-dioxine [French] [ACD/IUPAC Name]
18715-02-1 [RN]
4-Dioxane

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

Density: 1.1±0.1 g/cm3
Boiling Point: 57.4±20.0 °C at 760 mmHg
Vapour Pressure: 231.5±0.1 mmHg at 25°C
Enthalpy of Vaporization: 28.8±3.0 kJ/mol
Flash Point: 26.5±28.6 °C
Index of Refraction: 1.433
Molar Refractivity: 21.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.32
ACD/LogD (pH 5.5): 0.66
ACD/BCF (pH 5.5): 1.88
ACD/KOC (pH 5.5): 54.69
ACD/LogD (pH 7.4): 0.66
ACD/BCF (pH 7.4): 1.88
ACD/KOC (pH 7.4): 54.69
Polar Surface Area: 18 Å2
Polarizability: 8.4±0.5 10-24cm3
Surface Tension: 36.2±3.0 dyne/cm
Molar Volume: 81.8±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) =  1.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  105.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -62.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  33.9  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  8454
       log Kow used: 1.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6213 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.49E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.542E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.38  (KowWin est)
  Log Kaw used:  -1.215  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.595
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7066
   Biowin2 (Non-Linear Model)     :   0.8565
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0089  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7235  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5079
   Biowin6 (MITI Non-Linear Model):   0.6389
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4490
 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):  4.28E+003 Pa (32.1 mm Hg)
  Log Koa (Koawin est  ): 2.595
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.01E-010 
       Octanol/air (Koa) model:  9.66E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.53E-008 
       Mackay model           :  5.61E-008 
       Octanol/air (Koa) model:  7.73E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.2680 E-12 cm3/molecule-sec
      Half-Life =     0.184 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.203 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 Hrs
   Fraction sorbed to airborne particulates (phi): 4.07E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  165.5
      Log Koc:  2.219 

 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 = 0.361 (BCF = 2.298)
       log Kow used: 1.38 (estimated)

 Volatilization from Water:
    Henry LC:  0.00149 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.311  hours
    Half-Life from Model Lake :      92.11  hours   (3.838 days)

 Removal In Wastewater Treatment:
    Total removal:              38.92  percent
    Total biodegradation:        0.07  percent
    Total sludge adsorption:     1.26  percent
    Total to Air:               37.59  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.2             1.05         1000       
   Water     71              360          1000       
   Soil      27.6            720          1000       
   Sediment  0.159           3.24e+003    0          
     Persistence Time: 95.9 hr

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