ChemSpider 2D Image | 4-Methyl-2-(2-methyl-1-propen-1-yl)-1,3-dioxane | C9H16O2

4-Methyl-2-(2-methyl-1-propen-1-yl)-1,3-dioxane

  • Molecular FormulaC9H16O2
  • Average mass156.222 Da
  • Monoisotopic mass156.115036 Da
  • ChemSpider ID97405

More details:






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

1,3-Dioxane, 4-methyl-2-(2-methyl-1-propen-1-yl)- [ACD/Index Name]
1,3-Dioxane, 4-methyl-2-(2-methyl-1-propenyl)-
259-702-2 [EINECS]
4-Methyl-2-(2-methyl-1-propen-1-yl)-1,3-dioxan [German] [ACD/IUPAC Name]
4-Methyl-2-(2-methyl-1-propen-1-yl)-1,3-dioxane [ACD/IUPAC Name]
4-Méthyl-2-(2-méthyl-1-propén-1-yl)-1,3-dioxane [French] [ACD/IUPAC Name]
4-Methyl-2-(2-methylprop-1-en-1-yl)-1,3-dioxane
55546-11-7 [RN]
1,3-DIOXANE,4-METHYL-2-(2-METHYL-1-ALLYL)-
4-methyl-2-(2-methyl-1-propenyl)-1,3-dioxane

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 190.9±25.0 °C at 760 mmHg
Vapour Pressure: 0.7±0.4 mmHg at 25°C
Enthalpy of Vaporization: 41.0±3.0 kJ/mol
Flash Point: 64.0±18.7 °C
Index of Refraction: 1.491
Molar Refractivity: 46.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.95
ACD/LogD (pH 5.5): 1.85
ACD/BCF (pH 5.5): 14.88
ACD/KOC (pH 5.5): 240.46
ACD/LogD (pH 7.4): 1.85
ACD/BCF (pH 7.4): 14.88
ACD/KOC (pH 7.4): 240.46
Polar Surface Area: 18 Å2
Polarizability: 18.5±0.5 10-24cm3
Surface Tension: 30.4±3.0 dyne/cm
Molar Volume: 160.7±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) =  2.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  200.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -20.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.508  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  723.8
       log Kow used: 2.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6836.9 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.27E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.443E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.33  (KowWin est)
  Log Kaw used:  -2.285  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.615
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0215
   Biowin2 (Non-Linear Model)     :   0.0023
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8366  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6029  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3221
   Biowin6 (MITI Non-Linear Model):   0.1304
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1518
 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):  62.3 Pa (0.467 mm Hg)
  Log Koa (Koawin est  ): 4.615
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.82E-008 
       Octanol/air (Koa) model:  1.01E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.74E-006 
       Mackay model           :  3.85E-006 
       Octanol/air (Koa) model:  8.09E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 120.0242 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.069 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 2.8E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 1.097 (BCF = 12.5)
       log Kow used: 2.33 (estimated)

 Volatilization from Water:
    Henry LC:  0.000127 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      7.038  hours
    Half-Life from Model Lake :      181.6  hours   (7.566 days)

 Removal In Wastewater Treatment:
    Total removal:               8.54  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.48  percent
    Total to Air:                5.96  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0952          0.492        1000       
   Water     27.1            360          1000       
   Soil      72.7            720          1000       
   Sediment  0.145           3.24e+003    0          
     Persistence Time: 352 hr




                    

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