ChemSpider 2D Image | (4S,5S,6E,8S,10R)-8-{[Dimethyl(2-methyl-2-propanyl)silyl]oxy}-4,5-dihydroxy-10-methyl-3,4,5,8,9,10-hexahydro-2H-oxecin-2-one | C16H30O5Si

(4S,5S,6E,8S,10R)-8-{[Dimethyl(2-methyl-2-propanyl)silyl]oxy}-4,5-dihydroxy-10-methyl-3,4,5,8,9,10-hexahydro-2H-oxecin-2-one

  • Molecular FormulaC16H30O5Si
  • Average mass330.492 Da
  • Monoisotopic mass330.186249 Da
  • ChemSpider ID9361649

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(4S,5S,6E,8S,10R)-8-{[Dimethyl(2-methyl-2-propanyl)silyl]oxy}-4,5-dihydroxy-10-methyl-3,4,5,8,9,10-hexahydro-2H-oxecin-2-on [German] [ACD/IUPAC Name]
(4S,5S,6E,8S,10R)-8-{[Dimethyl(2-methyl-2-propanyl)silyl]oxy}-4,5-dihydroxy-10-methyl-3,4,5,8,9,10-hexahydro-2H-oxecin-2-one [ACD/IUPAC Name]
(4S,5S,6E,8S,10R)-8-{[Diméthyl(2-méthyl-2-propanyl)silyl]oxy}-4,5-dihydroxy-10-méthyl-3,4,5,8,9,10-hexahydro-2H-oxécin-2-one [French] [ACD/IUPAC Name]
2H-Oxecin-2-one, 8-[[(1,1-dimethylethyl)dimethylsilyl]oxy]-3,4,5,8,9,10-hexahydro-4,5-dihydroxy-10-methyl-, (4S,5S,6E,8S,10R)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 428.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 78.9±6.0 kJ/mol
Flash Point: 212.7±28.7 °C
Index of Refraction: 1.489
Molar Refractivity: 89.3±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.10
ACD/LogD (pH 5.5): 2.23
ACD/BCF (pH 5.5): 29.41
ACD/KOC (pH 5.5): 391.48
ACD/LogD (pH 7.4): 2.23
ACD/BCF (pH 7.4): 29.41
ACD/KOC (pH 7.4): 391.48
Polar Surface Area: 76 Å2
Polarizability: 35.4±0.5 10-24cm3
Surface Tension: 35.8±5.0 dyne/cm
Molar Volume: 309.4±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) =  1.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  437.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  155.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.6E-010  (Modified Grain method)
    Subcooled liquid VP: 5.54E-009 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):  165.3
       log Kow used: 1.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  64755 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Silanes (alkoxy)
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.40E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.840E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.98  (KowWin est)
  Log Kaw used:  -7.857  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.837
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8979
   Biowin2 (Non-Linear Model)     :   0.9482
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7168  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7053  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5666
   Biowin6 (MITI Non-Linear Model):   0.1158
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2325
 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):  7.39E-007 Pa (5.54E-009 mm Hg)
  Log Koa (Koawin est  ): 9.837
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.06 
       Octanol/air (Koa) model:  0.00169 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.119 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  96.4155 E-12 cm3/molecule-sec
      Half-Life =     0.111 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.331 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 Hrs
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  35.55
      Log Koc:  1.551 

 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 = 0.824 (BCF = 6.675)
       log Kow used: 1.98 (estimated)

 Volatilization from Water:
    Henry LC:  3.4E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.131E+006  hours   (1.304E+005 days)
    Half-Life from Model Lake : 3.415E+007  hours   (1.423E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.23  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.13  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       0.0454          0.907        1000       
   Water     29.8            900          1000       
   Soil      70.1            1.8e+003     1000       
   Sediment  0.112           8.1e+003     0          
     Persistence Time: 871 hr

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