ChemSpider 2D Image | 1,2-Dioxane | C4H8O2

1,2-Dioxane

  • Molecular FormulaC4H8O2
  • Average mass88.105 Da
  • Monoisotopic mass88.052429 Da
  • ChemSpider ID122188

More details:

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

1,2-Dioxane [ACD/Index Name] [ACD/IUPAC Name]
1,2-Dioxan [German] [ACD/IUPAC Name]
1,2-Dioxane [French] [ACD/Index Name] [ACD/IUPAC Name]
5703-46-8 [RN]
DIOXAN [Wiki]
11-Ethyldipyrido[2,3-b:3',2'-f]azepine
204-661-8 [EINECS]
o-dioxane
tetrahydro-o-dioxin

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

Density: 1.0±0.1 g/cm3
Boiling Point: 60.3±7.0 °C at 760 mmHg
Vapour Pressure: 207.4±0.1 mmHg at 25°C
Enthalpy of Vaporization: 29.0±3.0 kJ/mol
Flash Point: 25.6±25.0 °C
Index of Refraction: 1.404
Molar Refractivity: 21.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.51
ACD/LogD (pH 5.5): 0.81
ACD/BCF (pH 5.5): 2.45
ACD/KOC (pH 5.5): 66.15
ACD/LogD (pH 7.4): 0.81
ACD/BCF (pH 7.4): 2.45
ACD/KOC (pH 7.4): 66.15
Polar Surface Area: 18 Å2
Polarizability: 8.6±0.5 10-24cm3
Surface Tension: 31.3±3.0 dyne/cm
Molar Volume: 88.5±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) =  1.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  102.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -63.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  38.5  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5481
       log Kow used: 1.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7428.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.70E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.144E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.59  (KowWin est)
  Log Kaw used:  -1.158  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.748
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7056
   Biowin2 (Non-Linear Model)     :   0.8529
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0045  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7206  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5289
   Biowin6 (MITI Non-Linear Model):   0.7167
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3560
 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):  4.88E+003 Pa (36.6 mm Hg)
  Log Koa (Koawin est  ): 2.748
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.15E-010 
       Octanol/air (Koa) model:  1.37E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.22E-008 
       Mackay model           :  4.92E-008 
       Octanol/air (Koa) model:  1.1E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.1237 E-12 cm3/molecule-sec
      Half-Life =     2.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.050 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.57E-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 = 0.527 (BCF = 3.364)
       log Kow used: 1.59 (estimated)

 Volatilization from Water:
    Henry LC:  0.0017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.281  hours
    Half-Life from Model Lake :      92.68  hours   (3.862 days)

 Removal In Wastewater Treatment:
    Total removal:              41.86  percent
    Total biodegradation:        0.06  percent
    Total sludge adsorption:     1.27  percent
    Total to Air:               40.53  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       25              50.1         1000       
   Water     52.2            360          1000       
   Soil      22.7            720          1000       
   Sediment  0.13            3.24e+003    0          
     Persistence Time: 130 hr

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