ChemSpider 2D Image | 2,6-Anhydro-4,5-dideoxy-3-O-[(2S,3R)-2-(2-{[dimethyl(2-methyl-2-propanyl)silyl]oxy}ethyl)tetrahydro-2H-pyran-3-yl]-L-erythro-hexose | C19H36O5Si

2,6-Anhydro-4,5-dideoxy-3-O-[(2S,3R)-2-(2-{[dimethyl(2-methyl-2-propanyl)silyl]oxy}ethyl)tetrahydro-2H-pyran-3-yl]-L-erythro-hexose

  • Molecular FormulaC19H36O5Si
  • Average mass372.572 Da
  • Monoisotopic mass372.233185 Da
  • ChemSpider ID9286650

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

2,6-Anhydro-4,5-dideoxy-3-O-[(2S,3R)-2-(2-{[dimethyl(2-methyl-2-propanyl)silyl]oxy}ethyl)tetrahydro-2H-pyran-3-yl]-L-erythro-hexose [ACD/IUPAC Name]
2,6-Anhydro-4,5-didesoxy-3-O-[(2S,3R)-2-(2-{[dimethyl(2-methyl-2-propanyl)silyl]oxy}ethyl)tetrahydro-2H-pyran-3-yl]-L-erythro-hexose [German] [ACD/IUPAC Name]
2,6-Anhydro-4,5-didésoxy-3-O-[(2S,3R)-2-(2-{[diméthyl(2-méthyl-2-propanyl)silyl]oxy}éthyl)tétrahydro-2H-pyran-3-yl]-L-érythro-hexose [French] [ACD/IUPAC Name]
L-erythro-Hexose, 2,6-anhydro-4,5-dideoxy-3-O-[(2S,3R)-2-[2-[[(1,1-dimethylethyl)dimethylsilyl]oxy]ethyl]tetrahydro-2H-pyran-3-yl]- [ACD/Index Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 429.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.5±3.0 kJ/mol
Flash Point: 177.3±24.3 °C
Index of Refraction: 1.473
Molar Refractivity: 101.9±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.95
ACD/LogD (pH 5.5): 3.22
ACD/BCF (pH 5.5): 164.24
ACD/KOC (pH 5.5): 1341.07
ACD/LogD (pH 7.4): 3.22
ACD/BCF (pH 7.4): 164.24
ACD/KOC (pH 7.4): 1341.07
Polar Surface Area: 54 Å2
Polarizability: 40.4±0.5 10-24cm3
Surface Tension: 32.9±5.0 dyne/cm
Molar Volume: 363.5±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) =  4.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  397.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  141.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.37E-007  (Modified Grain method)
    Subcooled liquid VP: 9.53E-006 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):  0.9257
       log Kow used: 4.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  46587 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.35E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.373E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.32  (KowWin est)
  Log Kaw used:  -8.418  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.738
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3712
   Biowin2 (Non-Linear Model)     :   0.0008
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1600  (months      )
   Biowin4 (Primary Survey Model) :   3.3242  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3562
   Biowin6 (MITI Non-Linear Model):   0.0279
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0555
 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):  0.00127 Pa (9.53E-006 mm Hg)
  Log Koa (Koawin est  ): 12.738
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00236 
       Octanol/air (Koa) model:  1.34 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0786 
       Mackay model           :  0.159 
       Octanol/air (Koa) model:  0.991 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 160.9650 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.797 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.119 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  74.92
      Log Koc:  1.875 

 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 = 2.626 (BCF = 422.2)
       log Kow used: 4.32 (estimated)

 Volatilization from Water:
    Henry LC:  9.35E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.209E+007  hours   (5.036E+005 days)
    Half-Life from Model Lake : 1.319E+008  hours   (5.494E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              46.35  percent
    Total biodegradation:        0.45  percent
    Total sludge adsorption:    45.90  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00046         1.59         1000       
   Water     8.07            1.44e+003    1000       
   Soil      86.7            2.88e+003    1000       
   Sediment  5.23            1.3e+004     0          
     Persistence Time: 2.99e+003 hr

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