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ChemSpider 2D Image | 3-[(Trimethylsilyl)oxy]-5-{1-[(trimethylsilyl)oxy]ethyl}dihydro-2(3H)-furanone | C12H26O4Si2

3-[(Trimethylsilyl)oxy]-5-{1-[(trimethylsilyl)oxy]ethyl}dihydro-2(3H)-furanone

  • Molecular FormulaC12H26O4Si2
  • Average mass290.503 Da
  • Monoisotopic mass290.136963 Da
  • ChemSpider ID456508

More details:






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

3-[(Trimethylsilyl)oxy]-5-{1-[(trimethylsilyl)oxy]ethyl}dihydro-2(3H)-furanon [German] [ACD/IUPAC Name]
3-[(Trimethylsilyl)oxy]-5-{1-[(trimethylsilyl)oxy]ethyl}dihydro-2(3H)-furanone [ACD/IUPAC Name]
3-[(Triméthylsilyl)oxy]-5-{1-[(triméthylsilyl)oxy]éthyl}dihydro-2(3H)-furanone [French] [ACD/IUPAC Name]
3,6-dideoxy-arabino-hexonic acid, 1,4-lactone, TMS

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

Density: 1.0±0.1 g/cm3
Boiling Point: 308.6±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 54.9±3.0 kJ/mol
Flash Point: 116.7±19.3 °C
Index of Refraction: 1.441
Molar Refractivity: 78.3±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.02
ACD/LogD (pH 5.5): 2.30
ACD/BCF (pH 5.5): 32.85
ACD/KOC (pH 5.5): 423.81
ACD/LogD (pH 7.4): 2.30
ACD/BCF (pH 7.4): 32.85
ACD/KOC (pH 7.4): 423.81
Polar Surface Area: 45 Å2
Polarizability: 31.1±0.5 10-24cm3
Surface Tension: 24.6±5.0 dyne/cm
Molar Volume: 296.9±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) =  2.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  322.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  44.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000391  (Modified Grain method)
    Subcooled liquid VP: 0.000594 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):  107.5
       log Kow used: 2.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  46992 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.18E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.390E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.47  (KowWin est)
  Log Kaw used:  -2.597  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.067
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7834
   Biowin2 (Non-Linear Model)     :   0.9509
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6974  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6576  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1884
   Biowin6 (MITI Non-Linear Model):   0.0323
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2440
 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):  0.0792 Pa (0.000594 mm Hg)
  Log Koa (Koawin est  ): 5.067
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.79E-005 
       Octanol/air (Koa) model:  2.86E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00137 
       Mackay model           :  0.00302 
       Octanol/air (Koa) model:  2.29E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.4184 E-12 cm3/molecule-sec
      Half-Life =     0.477 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.725 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00219 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3602
      Log Koc:  3.557 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.205 (BCF = 16.03)
       log Kow used: 2.47 (estimated)

 Volatilization from Water:
    Henry LC:  6.18E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      17.89  hours
    Half-Life from Model Lake :        338  hours   (14.09 days)

 Removal In Wastewater Treatment:
    Total removal:               6.08  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.85  percent
    Total to Air:                3.14  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.862           11.5         1000       
   Water     21.7            900          1000       
   Soil      77.3            1.8e+003     1000       
   Sediment  0.168           8.1e+003     0          
     Persistence Time: 776 hr




                    

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