ChemSpider 2D Image | (4S,5R)-4-[(tert-butyldimethylsilyl)oxy]-5-{[(tert-butyldimethylsilyl)oxy]methyl}oxolan-2-one | C17H36O4Si2

(4S,5R)-4-[(tert-butyldimethylsilyl)oxy]-5-{[(tert-butyldimethylsilyl)oxy]methyl}oxolan-2-one

  • Molecular FormulaC17H36O4Si2
  • Average mass360.636 Da
  • Monoisotopic mass360.215210 Da
  • ChemSpider ID8936339

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(4S,5R)-4-[(tert-butyldimethylsilyl)oxy]-5-{[(tert-butyldimethylsilyl)oxy]methyl}oxolan-2-one
(4S,5R)-4-{[Dimethyl(2-methyl-2-propanyl)silyl]oxy}-5-({[dimethyl(2-methyl-2-propanyl)silyl]oxy}methyl)dihydro-2(3H)-furanon [German] [ACD/IUPAC Name]
(4S,5R)-4-{[Dimethyl(2-methyl-2-propanyl)silyl]oxy}-5-({[dimethyl(2-methyl-2-propanyl)silyl]oxy}methyl)dihydro-2(3H)-furanone [ACD/IUPAC Name]
(4S,5R)-4-{[Diméthyl(2-méthyl-2-propanyl)silyl]oxy}-5-({[diméthyl(2-méthyl-2-propanyl)silyl]oxy}méthyl)dihydro-2(3H)-furanone [French] [ACD/IUPAC Name]
83159-91-5 [RN]
(4S,5R)?4?[(TERT?BUTYLDIMETHYLSILYL)OXY]?5?{[(TERT?BUTYLDIMETHYLSILYL)OXY]METHYL}OXOLAN?2?ONE
(4S,5R)-4-((tert-Butyldimethylsilyl)oxy)-5-(((tert-butyldimethylsilyl)oxy)methyl)dihydrofuran-2(3H)-one
(4S,5R)‐4‐[(tert‐butyldimethylsilyl)oxy]‐5‐{[(tert‐butyldimethylsilyl)oxy]methyl}oxolan‐2‐one
(4S,5R)-4-{[tert-Butyl(dimethyl)silyl]oxy}-5-({[tert-butyl(dimethyl)silyl]oxy}methyl)oxolan-2-one (non-preferred name)
[83159-91-5] [RN]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.0±0.1 g/cm3
    Boiling Point: 376.6±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 62.4±3.0 kJ/mol
    Flash Point: 150.9±19.3 °C
    Index of Refraction: 1.449
    Molar Refractivity: 101.5±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.53
    ACD/LogD (pH 5.5): 4.36
    ACD/BCF (pH 5.5): 1210.49
    ACD/KOC (pH 5.5): 5602.50
    ACD/LogD (pH 7.4): 4.36
    ACD/BCF (pH 7.4): 1210.49
    ACD/KOC (pH 7.4): 5602.50
    Polar Surface Area: 45 Å2
    Polarizability: 40.3±0.5 10-24cm3
    Surface Tension: 26.2±5.0 dyne/cm
    Molar Volume: 378.3±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) =  4.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  365.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  105.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.11E-006  (Modified Grain method)
    Subcooled liquid VP: 5.6E-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):  0.4413
       log Kow used: 4.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  435.44 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 :   3.60E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.796E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.78  (KowWin est)
  Log Kaw used:  -2.832  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.612
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3822
   Biowin2 (Non-Linear Model)     :   0.1855
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1182  (months      )
   Biowin4 (Primary Survey Model) :   3.2495  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2163
   Biowin6 (MITI Non-Linear Model):   0.0173
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4714
 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):  0.00747 Pa (5.6E-005 mm Hg)
  Log Koa (Koawin est  ): 7.612
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000402 
       Octanol/air (Koa) model:  1E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0143 
       Mackay model           :  0.0311 
       Octanol/air (Koa) model:  0.000803 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.3016 E-12 cm3/molecule-sec
      Half-Life =     0.459 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.508 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0227 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.65E+004
      Log Koc:  4.667 

 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 = 2.981 (BCF = 957.7)
       log Kow used: 4.78 (estimated)

 Volatilization from Water:
    Henry LC:  3.6E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      32.82  hours   (1.368 days)
    Half-Life from Model Lake :      517.3  hours   (21.55 days)

 Removal In Wastewater Treatment:
    Total removal:              69.79  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    68.66  percent
    Total to Air:                0.52  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.276           11           1000       
   Water     9.2             1.44e+003    1000       
   Soil      73.3            2.88e+003    1000       
   Sediment  17.2            1.3e+004     0          
     Persistence Time: 1.9e+003 hr

    Click to predict properties on the Chemicalize site


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