ChemSpider 2D Image | Methyl 8-methyl-1,4-dioxaspiro[4.5]decane-8-carboxylate | C11H18O4

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

  • Molecular FormulaC11H18O4
  • Average mass214.258 Da
  • Monoisotopic mass214.120514 Da
  • ChemSpider ID11476659

More details:

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

1,4-Dioxaspiro[4.5]decane-8-carboxylic acid, 8-methyl-, methyl ester [ACD/Index Name]
87787-08-4 [RN]
8-Méthyl-1,4-dioxaspiro[4.5]décane-8-carboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl 8-methyl-1,4-dioxaspiro[4.5]decane-8-carboxylate [ACD/IUPAC Name]
Methyl-8-methyl-1,4-dioxaspiro[4.5]decan-8-carboxylat [German] [ACD/IUPAC Name]
AGN-PC-03RQVT
AK132856
AKOS016845153
BD253779
DS-7103
More...

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 280.0±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 51.9±3.0 kJ/mol
    Flash Point: 118.5±27.4 °C
    Index of Refraction: 1.484
    Molar Refractivity: 54.2±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.42
    ACD/LogD (pH 5.5): 1.80
    ACD/BCF (pH 5.5): 13.85
    ACD/KOC (pH 5.5): 228.44
    ACD/LogD (pH 7.4): 1.80
    ACD/BCF (pH 7.4): 13.85
    ACD/KOC (pH 7.4): 228.44
    Polar Surface Area: 45 Å2
    Polarizability: 21.5±0.5 10-24cm3
    Surface Tension: 37.8±5.0 dyne/cm
    Molar Volume: 189.6±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) =  2.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  268.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  63.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00453  (Modified Grain method)
    Subcooled liquid VP: 0.0105 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):  245.1
       log Kow used: 2.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5046.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.28E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.211E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.55  (KowWin est)
  Log Kaw used:  -5.281  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.831
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2429
   Biowin2 (Non-Linear Model)     :   0.0019
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4243  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4412  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6758
   Biowin6 (MITI Non-Linear Model):   0.6959
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0543
 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):  1.4 Pa (0.0105 mm Hg)
  Log Koa (Koawin est  ): 7.831
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.14E-006 
       Octanol/air (Koa) model:  1.66E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.74E-005 
       Mackay model           :  0.000171 
       Octanol/air (Koa) model:  0.00133 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.2227 E-12 cm3/molecule-sec
      Half-Life =     0.529 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.347 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000124 (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 :  1.212E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.813  years  
  Kb Half-Life at pH 7:      18.126  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.263 (BCF = 18.34)
       log Kow used: 2.55 (estimated)

 Volatilization from Water:
    Henry LC:  1.28E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       6697  hours   (279 days)
    Half-Life from Model Lake : 7.318E+004  hours   (3049 days)

 Removal In Wastewater Treatment:
    Total removal:               3.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.14  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       0.359           12.7         1000       
   Water     20.3            900          1000       
   Soil      79.2            1.8e+003     1000       
   Sediment  0.182           8.1e+003     0          
     Persistence Time: 1.12e+003 hr

    Click to predict properties on the Chemicalize site


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