ChemSpider 2D Image | Ethyl 8-methyl-1,4-dioxaspiro[4.5]decane-8-carboxylate | C12H20O4

Ethyl 8-methyl-1,4-dioxaspiro[4.5]decane-8-carboxylate

  • Molecular FormulaC12H20O4
  • Average mass228.285 Da
  • Monoisotopic mass228.136154 Da
  • ChemSpider ID14301106

More details:

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

1,4-Dioxaspiro[4.5]decane-8-carboxylic acid, 8-methyl-, ethyl ester [ACD/Index Name]
24730-88-9 [RN]
8-Méthyl-1,4-dioxaspiro[4.5]décane-8-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 8-methyl-1,4-dioxaspiro[4.5]decane-8-carboxylate [ACD/IUPAC Name]
Ethyl-8-methyl-1,4-dioxaspiro[4.5]decan-8-carboxylat [German] [ACD/IUPAC Name]
DS-8909
ethyl 4,4-ethylenedioxy-1-methylcyclohexanecarboxylate
Ethyl 8-Methyl-1,4-dioxa-spiro[4,5]decane-8-carboxylate
ethyl8-methyl-1,4-dioxa-spiro[4,5]decane-8-carboxylate
Ethyl-8-methyl-1,4-dioxaspiro[4.5]decane-8-carboxylate
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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: 297.0±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 53.7±3.0 kJ/mol
    Flash Point: 126.4±27.4 °C
    Index of Refraction: 1.483
    Molar Refractivity: 58.9±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.95
    ACD/LogD (pH 5.5): 2.25
    ACD/BCF (pH 5.5): 29.98
    ACD/KOC (pH 5.5): 396.97
    ACD/LogD (pH 7.4): 2.25
    ACD/BCF (pH 7.4): 29.98
    ACD/KOC (pH 7.4): 396.97
    Polar Surface Area: 45 Å2
    Polarizability: 23.3±0.5 10-24cm3
    Surface Tension: 37.7±5.0 dyne/cm
    Molar Volume: 206.0±5.0 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) =  3.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  284.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  73.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00156  (Modified Grain method)
    Subcooled liquid VP: 0.00451 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):  78.6
       log Kow used: 3.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1561.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.70E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.962E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.04  (KowWin est)
  Log Kaw used:  -5.158  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.198
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2495
   Biowin2 (Non-Linear Model)     :   0.0016
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3933  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4210  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6835
   Biowin6 (MITI Non-Linear Model):   0.7011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0283
 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):  0.601 Pa (0.00451 mm Hg)
  Log Koa (Koawin est  ): 8.198
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.99E-006 
       Octanol/air (Koa) model:  3.87E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00018 
       Mackay model           :  0.000399 
       Octanol/air (Koa) model:  0.00309 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.6668 E-12 cm3/molecule-sec
      Half-Life =     0.494 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.924 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00029 (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 :  1.144E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.919  years  
  Kb Half-Life at pH 7:      19.191  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.642 (BCF = 43.82)
       log Kow used: 3.04 (estimated)

 Volatilization from Water:
    Henry LC:  1.7E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5205  hours   (216.9 days)
    Half-Life from Model Lake : 5.691E+004  hours   (2371 days)

 Removal In Wastewater Treatment:
    Total removal:               6.05  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.92  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       0.344           11.8         1000       
   Water     17.6            900          1000       
   Soil      81.6            1.8e+003     1000       
   Sediment  0.439           8.1e+003     0          
     Persistence Time: 1.16e+003 hr

    Click to predict properties on the Chemicalize site


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