ChemSpider 2D Image | 3,5-dimethoxy-1,2,4-trioxolane | C4H8O5

3,5-dimethoxy-1,2,4-trioxolane

  • Molecular FormulaC4H8O5
  • Average mass136.103 Da
  • Monoisotopic mass136.037170 Da
  • ChemSpider ID8436622

More details:






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

3,5-Dimethoxy-1,2,4-trioxolan [German] [ACD/IUPAC Name]
3,5-Diméthoxy-1,2,4-trioxolane [French] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 136.7±40.0 °C at 760 mmHg
Vapour Pressure: 9.0±0.2 mmHg at 25°C
Enthalpy of Vaporization: 35.9±3.0 kJ/mol
Flash Point: 33.8±27.2 °C
Index of Refraction: 1.412
Molar Refractivity: 27.2±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.41
ACD/LogD (pH 5.5): -0.23
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 17.84
ACD/LogD (pH 7.4): -0.23
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 17.84
Polar Surface Area: 46 Å2
Polarizability: 10.8±0.5 10-24cm3
Surface Tension: 31.3±5.0 dyne/cm
Molar Volume: 109.1±5.0 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) =  -1.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  163.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -12.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.8  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -1.32 (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:
       Peroxy Acids

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.83E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.015E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.32  (KowWin est)
  Log Kaw used:  -6.623  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.303
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3593
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8724  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6222  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3373
   Biowin6 (MITI Non-Linear Model):   0.1251
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0159
 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):  341 Pa (2.56 mm Hg)
  Log Koa (Koawin est  ): 5.303
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.79E-009 
       Octanol/air (Koa) model:  4.93E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.17E-007 
       Mackay model           :  7.03E-007 
       Octanol/air (Koa) model:  3.95E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.9300 E-12 cm3/molecule-sec
      Half-Life =     1.198 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.373 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.1E-007 (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: -1.32 (estimated)

 Volatilization from Water:
    Henry LC:  5.83E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.172E+005  hours   (4882 days)
    Half-Life from Model Lake : 1.278E+006  hours   (5.326E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.132           28.8         1000       
   Water     39.4            360          1000       
   Soil      60.4            720          1000       
   Sediment  0.072           3.24e+003    0          
     Persistence Time: 562 hr




                    

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