ChemSpider 2D Image | 2,4,6-Trimethyl-1,3-dioxane | C7H14O2

2,4,6-Trimethyl-1,3-dioxane

  • Molecular FormulaC7H14O2
  • Average mass130.185 Da
  • Monoisotopic mass130.099380 Da
  • ChemSpider ID123901

More details:

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

1,3-Dioxane, 2,4,6-trimethyl- [ACD/Index Name]
2,4,6-Trimethyl-1,3-dioxan [German] [ACD/IUPAC Name]
2,4,6-Trimethyl-1,3-dioxane [ACD/IUPAC Name]
2,4,6-Triméthyl-1,3-dioxane [French] [ACD/IUPAC Name]
(2A,4A,6β)-2,4,6-TRIMETHYL-1,3-DIOXANE
(2α,4α,6α)-2,4,6-Trimethyl-1,3-dioxane
1,3-Dioxane, 2,4,6-trimethyl-, (2α,4α,6α)-
1,3-Dioxane, 2,4,6-trimethyl-, (2α,4α,6α)- [ACD/Index Name]
1,3-Dioxane,2,4,6-trimethyl-, (2α,4α,6β)-
1,3-Dioxane,2,4,6-trimethyl-,(2α,4α,6β)-
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.9±0.1 g/cm3
Boiling Point: 144.2±8.0 °C at 760 mmHg
Vapour Pressure: 6.5±0.3 mmHg at 25°C
Enthalpy of Vaporization: 36.6±3.0 kJ/mol
Flash Point: 40.5±12.3 °C
Index of Refraction: 1.397
Molar Refractivity: 35.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.03
ACD/LogD (pH 5.5): 1.13
ACD/BCF (pH 5.5): 4.22
ACD/KOC (pH 5.5): 97.64
ACD/LogD (pH 7.4): 1.13
ACD/BCF (pH 7.4): 4.22
ACD/KOC (pH 7.4): 97.64
Polar Surface Area: 18 Å2
Polarizability: 14.2±0.5 10-24cm3
Surface Tension: 23.6±3.0 dyne/cm
Molar Volume: 148.5±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) =  1.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  151.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -38.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.77  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5444
       log Kow used: 1.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19373 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.93E-005  atm-m3/mole
   Group Method:   4.45E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.501E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.44  (KowWin est)
  Log Kaw used:  -2.548  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.988
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0092
   Biowin2 (Non-Linear Model)     :   0.0033
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8941  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6404  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3861
   Biowin6 (MITI Non-Linear Model):   0.1765
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0812
 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):  583 Pa (4.37 mm Hg)
  Log Koa (Koawin est  ): 3.988
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.15E-009 
       Octanol/air (Koa) model:  2.39E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.86E-007 
       Mackay model           :  4.12E-007 
       Octanol/air (Koa) model:  1.91E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.1269 E-12 cm3/molecule-sec
      Half-Life =     0.281 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.366 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.99E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.081
      Log Koc:  0.318 

 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 = 0.406 (BCF = 2.548)
       log Kow used: 1.44 (estimated)

 Volatilization from Water:
    Henry LC:  6.93E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       10.8  hours
    Half-Life from Model Lake :      213.5  hours   (8.897 days)

 Removal In Wastewater Treatment:
    Total removal:               5.42  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  percent
    Total to Air:                3.52  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.51            6.73         1000       
   Water     40.4            360          1000       
   Soil      58              720          1000       
   Sediment  0.0933          3.24e+003    0          
     Persistence Time: 291 hr

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