ChemSpider 2D Image | (4S,5R)-4-[(Trimethylsilyl)oxy]-5-{(1R)-1-[(trimethylsilyl)oxy]ethyl}dihydro-2(3H)-furanone | C12H26O4Si2

(4S,5R)-4-[(Trimethylsilyl)oxy]-5-{(1R)-1-[(trimethylsilyl)oxy]ethyl}dihydro-2(3H)-furanone

  • Molecular FormulaC12H26O4Si2
  • Average mass290.503 Da
  • Monoisotopic mass290.136963 Da
  • ChemSpider ID4932569

  • defined stereocentres - 2 of 3 defined stereocentres

More details:

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

(4S,5R)-4-[(Trimethylsilyl)oxy]-5-{(1R)-1-[(trimethylsilyl)oxy]ethyl}dihydro-2(3H)-furanon [German] [ACD/IUPAC Name]
(4S,5R)-4-[(Trimethylsilyl)oxy]-5-{(1R)-1-[(trimethylsilyl)oxy]ethyl}dihydro-2(3H)-furanone [ACD/IUPAC Name]
(4S,5R)-4-[(Triméthylsilyl)oxy]-5-{(1R)-1-[(triméthylsilyl)oxy]éthyl}dihydro-2(3H)-furanone [French] [ACD/IUPAC Name]
2,6-Dideoxy-ribo-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: 2.42
ACD/LogD (pH 5.5): 2.56
ACD/BCF (pH 5.5): 52.02
ACD/KOC (pH 5.5): 588.90
ACD/LogD (pH 7.4): 2.56
ACD/BCF (pH 7.4): 52.02
ACD/KOC (pH 7.4): 588.90
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 :   8.73E-006  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:  -3.447  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.917
      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  ): 5.917
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.79E-005 
       Octanol/air (Koa) model:  2.03E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00137 
       Mackay model           :  0.00302 
       Octanol/air (Koa) model:  1.62E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.3124 E-12 cm3/molecule-sec
      Half-Life =     0.353 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.234 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:  8.73E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        116  hours   (4.835 days)
    Half-Life from Model Lake :       1409  hours   (58.7 days)

 Removal In Wastewater Treatment:
    Total removal:               3.49  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.90  percent
    Total to Air:                0.48  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.444           8.47         1000       
   Water     23.3            900          1000       
   Soil      76.1            1.8e+003     1000       
   Sediment  0.181           8.1e+003     0          
     Persistence Time: 898 hr

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