ChemSpider 2D Image | 2-Hexyl-4-methyl-1,3-dioxane | C11H22O2

2-Hexyl-4-methyl-1,3-dioxane

  • Molecular FormulaC11H22O2
  • Average mass186.291 Da
  • Monoisotopic mass186.161987 Da
  • ChemSpider ID86097

More details:






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

1,3-Dioxane, 2-hexyl-4-methyl- [ACD/Index Name]
221-371-7 [EINECS]
2-Hexyl-4-methyl-1,3-dioxan [German] [ACD/IUPAC Name]
2-Hexyl-4-methyl-1,3-dioxane [ACD/IUPAC Name]
2-Hexyl-4-méthyl-1,3-dioxane [French] [ACD/IUPAC Name]
4-Methyl-2-hexyl-1,3-dioxane
2-Hexyl-4-methyl-1, 3-dioxane
3080-69-1 [RN]
Heptaldehyde-1,3-butylene glycol acetal
Heptanal, cyclic 1,3-propanediyl acetal
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI3-22552 [DBID]
NSC 6838 [DBID]
NSC6838 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 224.2±8.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.2±3.0 kJ/mol
Flash Point: 83.9±12.3 °C
Index of Refraction: 1.425
Molar Refractivity: 54.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.20
ACD/LogD (pH 5.5): 3.47
ACD/BCF (pH 5.5): 257.66
ACD/KOC (pH 5.5): 1851.12
ACD/LogD (pH 7.4): 3.47
ACD/BCF (pH 7.4): 257.66
ACD/KOC (pH 7.4): 1851.12
Polar Surface Area: 18 Å2
Polarizability: 21.5±0.5 10-24cm3
Surface Tension: 28.9±3.0 dyne/cm
Molar Volume: 212.1±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) =  3.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  237.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  11.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.082  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  55.3
       log Kow used: 3.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  189.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.15E-004  atm-m3/mole
   Group Method:   1.07E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.635E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.47  (KowWin est)
  Log Kaw used:  -2.056  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.526
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0726
   Biowin2 (Non-Linear Model)     :   0.0095
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0685  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8285  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4731
   Biowin6 (MITI Non-Linear Model):   0.3393
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1865
 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):  10.5 Pa (0.0785 mm Hg)
  Log Koa (Koawin est  ): 5.526
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.87E-007 
       Octanol/air (Koa) model:  8.24E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.04E-005 
       Mackay model           :  2.29E-005 
       Octanol/air (Koa) model:  6.59E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.4536 E-12 cm3/molecule-sec
      Half-Life =     0.258 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.096 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.66E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  28.73
      Log Koc:  1.458 

 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 = 1.975 (BCF = 94.49)
       log Kow used: 3.47 (estimated)

 Volatilization from Water:
    Henry LC:  0.000215 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5.11  hours
    Half-Life from Model Lake :      170.2  hours   (7.091 days)

 Removal In Wastewater Treatment:
    Total removal:              20.12  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.65  percent
    Total to Air:                8.30  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.853           6.19         1000       
   Water     19.5            360          1000       
   Soil      78.8            720          1000       
   Sediment  0.814           3.24e+003    0          
     Persistence Time: 422 hr




                    

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