ChemSpider 2D Image | Ethyl 2,2-dimethyl-1,3-dioxane-5-carboxylate | C9H16O4

Ethyl 2,2-dimethyl-1,3-dioxane-5-carboxylate

  • Molecular FormulaC9H16O4
  • Average mass188.221 Da
  • Monoisotopic mass188.104858 Da
  • ChemSpider ID9194793

More details:

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

1,3-Dioxane-5-carboxylic acid, 2,2-dimethyl-, ethyl ester [ACD/Index Name]
2,2-Diméthyl-1,3-dioxane-5-carboxylate d'éthyle [French] [ACD/IUPAC Name]
82962-54-7 [RN]
Ethyl 2,2-dimethyl-1,3-dioxane-5-carboxylate [ACD/IUPAC Name]
Ethyl-2,2-dimethyl-1,3-dioxan-5-carboxylat [German] [ACD/IUPAC Name]
[82962-54-7] [RN]
2,2-Dimethyl-[1,3]dioxane-5-carboxylic acid ethyl ester
2,2-Dimethyl-1,3dioxane-5-carboxylic acid ethyl ester
2,2-DIMETHYL-5-CARBETHOXY-1,3-DIOXANE
2,2-dimethyl-5-ethoxycarbonyl-1,3-dioxane
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.0±0.1 g/cm3
    Boiling Point: 217.5±25.0 °C at 760 mmHg
    Vapour Pressure: 0.1±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 45.4±3.0 kJ/mol
    Flash Point: 85.0±23.2 °C
    Index of Refraction: 1.428
    Molar Refractivity: 46.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.26
    ACD/LogD (pH 5.5): 1.15
    ACD/BCF (pH 5.5): 4.38
    ACD/KOC (pH 5.5): 100.15
    ACD/LogD (pH 7.4): 1.15
    ACD/BCF (pH 7.4): 4.38
    ACD/KOC (pH 7.4): 100.15
    Polar Surface Area: 45 Å2
    Polarizability: 18.5±0.5 10-24cm3
    Surface Tension: 29.3±3.0 dyne/cm
    Molar Volume: 181.1±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) =  1.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  232.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  31.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0562  (Modified Grain method)
    Subcooled liquid VP: 0.0641 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):  1712
       log Kow used: 1.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14474 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.65E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.130E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.72  (KowWin est)
  Log Kaw used:  -5.171  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.891
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0465
   Biowin2 (Non-Linear Model)     :   0.0153
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6940  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6322  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6690
   Biowin6 (MITI Non-Linear Model):   0.6351
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2541
 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):  8.55 Pa (0.0641 mm Hg)
  Log Koa (Koawin est  ): 6.891
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.51E-007 
       Octanol/air (Koa) model:  1.91E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.27E-005 
       Mackay model           :  2.81E-005 
       Octanol/air (Koa) model:  0.000153 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.8922 E-12 cm3/molecule-sec
      Half-Life =     0.598 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.174 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.04E-005 (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]:
  Total Kb for pH > 8 at 25 deg C :  4.371E-002  L/mol-sec
  Kb Half-Life at pH 8:     183.520  days   
  Kb Half-Life at pH 7:       5.024  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.623 (BCF = 4.195)
       log Kow used: 1.72 (estimated)

 Volatilization from Water:
    Henry LC:  1.65E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4870  hours   (202.9 days)
    Half-Life from Model Lake : 5.324E+004  hours   (2218 days)

 Removal In Wastewater Treatment:
    Total removal:               2.07  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.96  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.575           14.3         1000       
   Water     34.3            900          1000       
   Soil      65              1.8e+003     1000       
   Sediment  0.101           8.1e+003     0          
     Persistence Time: 838 hr

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