ChemSpider 2D Image | Ethyl (8-hydroxy-1,4-dioxaspiro[4.5]dec-8-yl)acetate | C12H20O5

Ethyl (8-hydroxy-1,4-dioxaspiro[4.5]dec-8-yl)acetate

  • Molecular FormulaC12H20O5
  • Average mass244.284 Da
  • Monoisotopic mass244.131073 Da
  • ChemSpider ID9271980

More details:

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

(8-Hydroxy-1,4-dioxaspiro[4.5]déc-8-yl)acétate d'éthyle [French] [ACD/IUPAC Name]
1,4-Dioxaspiro[4.5]decane-8-acetic acid, 8-hydroxy-, ethyl ester [ACD/Index Name]
189509-22-6 [RN]
Ethyl (8-hydroxy-1,4-dioxaspiro[4.5]dec-8-yl)acetate [ACD/IUPAC Name]
Ethyl 2-(8-hydroxy-1,4-dioxaspiro[4.5]decan-8-yl)acetate
Ethyl-(8-hydroxy-1,4-dioxaspiro[4.5]dec-8-yl)acetat [German] [ACD/IUPAC Name]
(8-hydroxy-1,4-dioxaspiro[4,5]dec-8-yl)-acetic acid ethyl ester
DS-8865
ethyl 2-{8-hydroxy-1,4-dioxaspiro[4.5]decan-8-yl}acetate
MFCD22761954

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 351.5±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 69.0±6.0 kJ/mol
    Flash Point: 129.3±21.4 °C
    Index of Refraction: 1.506
    Molar Refractivity: 60.4±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.42
    ACD/LogD (pH 5.5): 1.00
    ACD/BCF (pH 5.5): 3.41
    ACD/KOC (pH 5.5): 83.73
    ACD/LogD (pH 7.4): 1.00
    ACD/BCF (pH 7.4): 3.41
    ACD/KOC (pH 7.4): 83.73
    Polar Surface Area: 65 Å2
    Polarizability: 24.0±0.5 10-24cm3
    Surface Tension: 45.2±5.0 dyne/cm
    Molar Volume: 203.5±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) =  1.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  326.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  102.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.34E-006  (Modified Grain method)
    Subcooled liquid VP: 2.45E-005 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):  3709
       log Kow used: 1.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  40590 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.22E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.761E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.58  (KowWin est)
  Log Kaw used:  -9.595  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.175
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2572
   Biowin2 (Non-Linear Model)     :   0.0012
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3580  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3979  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6849
   Biowin6 (MITI Non-Linear Model):   0.6901
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9227
 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):  0.00327 Pa (2.45E-005 mm Hg)
  Log Koa (Koawin est  ): 11.175
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000918 
       Octanol/air (Koa) model:  0.0367 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0321 
       Mackay model           :  0.0684 
       Octanol/air (Koa) model:  0.746 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.6447 E-12 cm3/molecule-sec
      Half-Life =     0.373 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.481 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0503 (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 :  3.825E-003  L/mol-sec
  Kb Half-Life at pH 8:       5.742  years  
  Kb Half-Life at pH 7:      57.424  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.514 (BCF = 3.264)
       log Kow used: 1.58 (estimated)

 Volatilization from Water:
    Henry LC:  6.22E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.471E+008  hours   (6.13E+006 days)
    Half-Life from Model Lake : 1.605E+009  hours   (6.687E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  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       7.2e-005        8.96         1000       
   Water     31.3            900          1000       
   Soil      68.6            1.8e+003     1000       
   Sediment  0.083           8.1e+003     0          
     Persistence Time: 1.22e+003 hr

    Click to predict properties on the Chemicalize site


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