ChemSpider 2D Image | dioxin | C4H4O2


  • Molecular FormulaC4H4O2
  • Average mass84.073 Da
  • Monoisotopic mass84.021126 Da
  • ChemSpider ID71301

More details:

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

1,4-Dioxin [ACD/Index Name] [ACD/IUPAC Name] [Wiki]
1,4-Dioxin [German] [ACD/Index Name] [ACD/IUPAC Name]
1,4-Dioxine [French] [ACD/IUPAC Name]
1,4-Dioxine [ACD/IUPAC Name]
dioxin [Wiki]
290-67-5 [RN]
29901-62-0 [RN]
dioxine [Wiki]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 133.3±33.0 °C at 760 mmHg
Vapour Pressure: 10.5±0.2 mmHg at 25°C
Enthalpy of Vaporization: 35.5±3.0 kJ/mol
Flash Point: 45.4±24.9 °C
Index of Refraction: 1.467
Molar Refractivity: 20.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.94
ACD/LogD (pH 5.5): -0.31
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 16.07
ACD/LogD (pH 7.4): -0.31
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 16.07
Polar Surface Area: 18 Å2
Polarizability: 8.3±0.5 10-24cm3
Surface Tension: 42.8±3.0 dyne/cm
Molar Volume: 75.1±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) =  1.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  109.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -61.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  29.8  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.587e+004
       log Kow used: 1.06 (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:
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.33E-003  atm-m3/mole
   Group Method:   1.23E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.077E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.06  (KowWin est)
  Log Kaw used:  -0.419  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.479
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0128
   Biowin2 (Non-Linear Model)     :   0.0064
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9960  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7070  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4897
   Biowin6 (MITI Non-Linear Model):   0.4996
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0275
 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):  3.75E+003 Pa (28.1 mm Hg)
  Log Koa (Koawin est  ): 1.479
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.01E-010 
       Octanol/air (Koa) model:  7.4E-012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.89E-008 
       Mackay model           :  6.41E-008 
       Octanol/air (Koa) model:  5.92E-010 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 112.8000 E-12 cm3/molecule-sec
      Half-Life =     0.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.138 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): 4.65E-008 (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 = 0.119 (BCF = 1.315)
       log Kow used: 1.06 (estimated)

 Volatilization from Water:
    Henry LC:  0.000123 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:        5.3  hours
    Half-Life from Model Lake :      134.7  hours   (5.613 days)

 Removal In Wastewater Treatment:
    Total removal:               7.65  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.71  percent
    Total to Air:                5.85  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.794           2.21         1000       
   Water     47.8            360          1000       
   Soil      51.3            720          1000       
   Sediment  0.097           3.24e+003    0          
     Persistence Time: 224 hr


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