ChemSpider 2D Image | 1,2,4-Trioxane | C3H6O3


  • Molecular FormulaC3H6O3
  • Average mass90.078 Da
  • Monoisotopic mass90.031693 Da
  • ChemSpider ID10629025

More details:

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

1,2,4-Trioxan [German] [ACD/IUPAC Name]
1,2,4-Trioxane [ACD/Index Name] [ACD/IUPAC Name]
1,2,4-Trioxane [French] [ACD/IUPAC Name]
7049-17-4 [RN]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 77.3±29.0 °C at 760 mmHg
Vapour Pressure: 107.0±0.1 mmHg at 25°C
Enthalpy of Vaporization: 30.5±3.0 kJ/mol
Flash Point: -2.6±24.2 °C
Index of Refraction: 1.385
Molar Refractivity: 18.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.83
ACD/LogD (pH 5.5): -0.24
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 17.61
ACD/LogD (pH 7.4): -0.24
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 17.61
Polar Surface Area: 28 Å2
Polarizability: 7.4±0.5 10-24cm3
Surface Tension: 35.3±3.0 dyne/cm
Molar Volume: 79.6±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) =  -0.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  109.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -54.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  29.5  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.685e+005
       log Kow used: -0.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.0615e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.13E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.075E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.15  (KowWin est)
  Log Kaw used:  -3.335  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.185
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3573
   Biowin2 (Non-Linear Model)     :   0.1545
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9914  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7080  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5048
   Biowin6 (MITI Non-Linear Model):   0.6289
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2188
 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):  3.72E+003 Pa (27.9 mm Hg)
  Log Koa (Koawin est  ): 3.185
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.06E-010 
       Octanol/air (Koa) model:  3.76E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.91E-008 
       Mackay model           :  6.45E-008 
       Octanol/air (Koa) model:  3.01E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.8540 E-12 cm3/molecule-sec
      Half-Life =     0.772 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.265 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.68E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.003
      Log Koc:  0.954 

 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: -0.15 (estimated)

 Volatilization from Water:
    Henry LC:  1.13E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      50.14  hours   (2.089 days)
    Half-Life from Model Lake :      626.6  hours   (26.11 days)

 Removal In Wastewater Treatment:
    Total removal:               2.47  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.63  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.57            18.5         1000       
   Water     47.7            360          1000       
   Soil      49.7            720          1000       
   Sediment  0.0878          3.24e+003    0          
     Persistence Time: 323 hr


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