ChemSpider 2D Image | 2,6,10,10-Tetramethyl-1-oxaspiro[4.5]dec-6-yl acetate | C15H26O3

2,6,10,10-Tetramethyl-1-oxaspiro[4.5]dec-6-yl acetate

  • Molecular FormulaC15H26O3
  • Average mass254.365 Da
  • Monoisotopic mass254.188202 Da
  • ChemSpider ID84699

More details:






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

1-Oxaspiro[4.5]decan-6-ol, 2,6,10,10-tetramethyl-, acetate [ACD/Index Name]
2,6,10,10-Tetramethyl-1-oxaspiro[4.5]dec-6-yl acetate [ACD/IUPAC Name]
2,6,10,10-Tetramethyl-1-oxaspiro[4.5]dec-6-yl-acetat [German] [ACD/IUPAC Name]
261-005-3 [EINECS]
261-048-8 [EINECS]
261-049-3 [EINECS]
261-050-9 [EINECS]
57893-27-3 [RN]
57967-72-3 [RN]
57967-73-4 [RN]
More...

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

FEMA No. 3651 [DBID]
W365106_ALDRICH [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 310.6±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.1±3.0 kJ/mol
Flash Point: 126.9±17.8 °C
Index of Refraction: 1.480
Molar Refractivity: 71.0±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.80
ACD/LogD (pH 5.5): 3.85
ACD/BCF (pH 5.5): 492.62
ACD/KOC (pH 5.5): 2943.78
ACD/LogD (pH 7.4): 3.85
ACD/BCF (pH 7.4): 492.62
ACD/KOC (pH 7.4): 2943.78
Polar Surface Area: 36 Å2
Polarizability: 28.2±0.5 10-24cm3
Surface Tension: 34.3±5.0 dyne/cm
Molar Volume: 249.8±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) =  4.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  293.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  78.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000848  (Modified Grain method)
    Subcooled liquid VP: 0.00272 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):  4.081
       log Kow used: 4.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  96.366 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.13E-006  atm-m3/mole
   Group Method:   2.28E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.955E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.38  (KowWin est)
  Log Kaw used:  -4.335  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.715
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0985
   Biowin2 (Non-Linear Model)     :   0.0059
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1322  (months      )
   Biowin4 (Primary Survey Model) :   3.2396  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6166
   Biowin6 (MITI Non-Linear Model):   0.4672
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2105
 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):  0.363 Pa (0.00272 mm Hg)
  Log Koa (Koawin est  ): 8.715
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.27E-006 
       Octanol/air (Koa) model:  0.000127 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000299 
       Mackay model           :  0.000661 
       Octanol/air (Koa) model:  0.0101 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.7439 E-12 cm3/molecule-sec
      Half-Life =     0.603 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.234 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00048 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  265.1
      Log Koc:  2.423 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.014E-002  L/mol-sec
  Kb Half-Life at pH 8:     266.184  days   
  Kb Half-Life at pH 7:       7.288  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.671 (BCF = 469)
       log Kow used: 4.38 (estimated)

 Volatilization from Water:
    Henry LC:  1.13E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        828  hours   (34.5 days)
    Half-Life from Model Lake :       9166  hours   (381.9 days)

 Removal In Wastewater Treatment:
    Total removal:              49.62  percent
    Total biodegradation:        0.47  percent
    Total sludge adsorption:    49.12  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.305           14.5         1000       
   Water     12.1            1.44e+003    1000       
   Soil      78.6            2.88e+003    1000       
   Sediment  9               1.3e+004     0          
     Persistence Time: 1.81e+003 hr




                    

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