ChemSpider 2D Image | 1,3-Dioxetane | C2H4O2

1,3-Dioxetane

  • Molecular FormulaC2H4O2
  • Average mass60.052 Da
  • Monoisotopic mass60.021130 Da
  • ChemSpider ID126850

More details:






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

1,3-Dioxetan [German] [ACD/IUPAC Name]
1,3-Dioxetane [ACD/Index Name] [ACD/IUPAC Name] [Wiki]
1,3-Dioxétane [French] [ACD/IUPAC Name]
61233-19-0 [RN]
Formaldehyde dimer

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

Density: 1.1±0.1 g/cm3
Boiling Point: 17.1±8.0 °C at 760 mmHg
Vapour Pressure: 1003.8±0.0 mmHg at 25°C
Enthalpy of Vaporization: 25.3±3.0 kJ/mol
Flash Point: -38.2±12.3 °C
Index of Refraction: 1.385
Molar Refractivity: 12.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -1.18
ACD/LogD (pH 5.5): -0.51
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 12.58
ACD/LogD (pH 7.4): -0.51
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 12.58
Polar Surface Area: 18 Å2
Polarizability: 4.9±0.5 10-24cm3
Surface Tension: 35.3±3.0 dyne/cm
Molar Volume: 53.1±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) =  -0.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  48.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -87.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  325  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.45e+005
       log Kow used: -0.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.6554e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.68E-005  atm-m3/mole
   Group Method:   4.06E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.048E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.29  (KowWin est)
  Log Kaw used:  -3.163  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.873
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0242
   Biowin2 (Non-Linear Model)     :   0.0090
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0491  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7416  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5759
   Biowin6 (MITI Non-Linear Model):   0.7409
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0816
 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):  4.31E+004 Pa (323 mm Hg)
  Log Koa (Koawin est  ): 2.873
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.97E-011 
       Octanol/air (Koa) model:  1.83E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.52E-009 
       Mackay model           :  5.57E-009 
       Octanol/air (Koa) model:  1.47E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.9143 E-12 cm3/molecule-sec
      Half-Life =     5.587 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    67.048 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.04E-009 (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: -0.29 (estimated)

 Volatilization from Water:
    Henry LC:  1.68E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       27.8  hours   (1.158 days)
    Half-Life from Model Lake :      368.2  hours   (15.34 days)

 Removal In Wastewater Treatment:
    Total removal:               2.76  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.74  percent
    Total to Air:                0.93  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       7.87            134          1000       
   Water     45.7            360          1000       
   Soil      46.4            720          1000       
   Sediment  0.084           3.24e+003    0          
     Persistence Time: 336 hr




                    

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