ChemSpider 2D Image | 5-Ethyl-5-(hydroxymethyl)-b,b-dimethyl-1,3-dioxane-2-ethanol diacrylate | C17H26O6

5-Ethyl-5-(hydroxymethyl)-b,b-dimethyl-1,3-dioxane-2-ethanol diacrylate

  • Molecular FormulaC17H26O6
  • Average mass326.385 Da
  • Monoisotopic mass326.172943 Da
  • ChemSpider ID152293

More details:

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

(2-(1,1-Dimethyl-2-((1-oxoallyl)oxy)ethyl)-5-ethyl-1,3-dioxan-5-yl)methyl acrylate
[2-[1,1-Dimethyl-2-[(1-oxo-2-propen-1-yl)oxy]ethyl]-5-ethyl-1,3-dioxan-5-yl]methyl 2-propenoate
[2-[1,1-dimethyl-2-[(1-oxoallyl)oxy]ethyl]-5-ethyl-1,3-dioxan-5-yl]methyl acrylate
{2-[2-(Acryloyloxy)-1,1-dimethylethyl]-5-ethyl-1,3-dioxan-5-yl}methyl acrylate
2-{5-[(Acryloyloxy)methyl]-5-ethyl-1,3-dioxan-2-yl}-2-methylpropyl acrylate [ACD/IUPAC Name]
2-{5-[(Acryloyloxy)methyl]-5-ethyl-1,3-dioxan-2-yl}-2-methylpropyl-acrylat [German] [ACD/IUPAC Name]
289-312-8 [EINECS]
2-Propenoic acid, (2-(1,1-dimethyl-2-((1-oxo-2-propenyl)oxy)ethyl)-5-ethyl-1,3-dioxan-5-yl)methyl ester
2-Propenoic acid, [2-[1,1-dimethyl-2-[(1-oxo-2-propen-1-yl)oxy]ethyl]-5-ethyl-1,3-dioxan-5-yl]methyl ester [ACD/Index Name]
5-Ethyl-5-(hydroxymethyl)-b,b-dimethyl-1,3-dioxane-2-ethanol diacrylate
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 394.6±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.5±3.0 kJ/mol
Flash Point: 169.5±21.0 °C
Index of Refraction: 1.461
Molar Refractivity: 84.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 3.05
ACD/LogD (pH 5.5): 2.96
ACD/BCF (pH 5.5): 104.19
ACD/KOC (pH 5.5): 968.22
ACD/LogD (pH 7.4): 2.96
ACD/BCF (pH 7.4): 104.19
ACD/KOC (pH 7.4): 968.22
Polar Surface Area: 71 Å2
Polarizability: 33.5±0.5 10-24cm3
Surface Tension: 33.7±3.0 dyne/cm
Molar Volume: 308.0±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) =  3.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  347.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  53.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.45E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000155 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  18.72
       log Kow used: 3.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  129.22 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.39E-010  atm-m3/mole
   Group Method:   2.03E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.939E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.12  (KowWin est)
  Log Kaw used:  -7.858  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.978
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1221
   Biowin2 (Non-Linear Model)     :   0.0225
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3167  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5084  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8053
   Biowin6 (MITI Non-Linear Model):   0.6084
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8056
 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):  0.0207 Pa (0.000155 mm Hg)
  Log Koa (Koawin est  ): 10.978
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000145 
       Octanol/air (Koa) model:  0.0233 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00522 
       Mackay model           :  0.0115 
       Octanol/air (Koa) model:  0.651 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.4860 E-12 cm3/molecule-sec
      Half-Life =     0.230 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.761 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.350000 E-17 cm3/molecule-sec
      Half-Life =     3.274 Days (at 7E11 mol/cm3)
      Half-Life =     78.583 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00835 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  16.22
      Log Koc:  1.210 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.614E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.361  years  
  Kb Half-Life at pH 7:      13.607  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.700 (BCF = 50.08)
       log Kow used: 3.12 (estimated)

 Volatilization from Water:
    Henry LC:  3.39E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.12E+006  hours   (1.3E+005 days)
    Half-Life from Model Lake : 3.404E+007  hours   (1.418E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               6.85  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.72  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       0.00256         5.16         1000       
   Water     12.5            900          1000       
   Soil      87.1            1.8e+003     1000       
   Sediment  0.373           8.1e+003     0          
     Persistence Time: 1.78e+003 hr

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