ChemSpider 2D Image | (2S,3R)-2-{[Dimethyl(2-methyl-2-propanyl)silyl]oxy}-3-({[dimethyl(2-methyl-2-propanyl)silyl]oxy}methyl)-5-oxohexanal | C19H40O4Si2

(2S,3R)-2-{[Dimethyl(2-methyl-2-propanyl)silyl]oxy}-3-({[dimethyl(2-methyl-2-propanyl)silyl]oxy}methyl)-5-oxohexanal

  • Molecular FormulaC19H40O4Si2
  • Average mass388.690 Da
  • Monoisotopic mass388.246521 Da
  • ChemSpider ID9649562

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2S,3R)-2-{[Dimethyl(2-methyl-2-propanyl)silyl]oxy}-3-({[dimethyl(2-methyl-2-propanyl)silyl]oxy}methyl)-5-oxohexanal [ACD/IUPAC Name]
(2S,3R)-2-{[Dimethyl(2-methyl-2-propanyl)silyl]oxy}-3-({[dimethyl(2-methyl-2-propanyl)silyl]oxy}methyl)-5-oxohexanal [German] [ACD/IUPAC Name]
(2S,3R)-2-{[Diméthyl(2-méthyl-2-propanyl)silyl]oxy}-3-({[diméthyl(2-méthyl-2-propanyl)silyl]oxy}méthyl)-5-oxohexanal [French] [ACD/IUPAC Name]
Hexanal, 2-[[(1,1-dimethylethyl)dimethylsilyl]oxy]-3-[[[(1,1-dimethylethyl)dimethylsilyl]oxy]methyl]-5-oxo-, (2S,3R)- [ACD/Index Name]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 406.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.9±3.0 kJ/mol
Flash Point: 166.0±24.3 °C
Index of Refraction: 1.440
Molar Refractivity: 111.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 6.62
ACD/LogD (pH 5.5): 5.88
ACD/BCF (pH 5.5): 17268.50
ACD/KOC (pH 5.5): 37550.36
ACD/LogD (pH 7.4): 5.88
ACD/BCF (pH 7.4): 17268.50
ACD/KOC (pH 7.4): 37550.36
Polar Surface Area: 53 Å2
Polarizability: 44.0±0.5 10-24cm3
Surface Tension: 25.2±3.0 dyne/cm
Molar Volume: 421.6±3.0 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) =  4.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  357.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  109.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.3E-005  (Modified Grain method)
    Subcooled liquid VP: 8.86E-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):  0.2669
       log Kow used: 4.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5385.3 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 :   2.00E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.491E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.84  (KowWin est)
  Log Kaw used:  -5.087  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.927
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4861
   Biowin2 (Non-Linear Model)     :   0.6836
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9158  (months      )
   Biowin4 (Primary Survey Model) :   3.1545  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2221
   Biowin6 (MITI Non-Linear Model):   0.0308
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2567
 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):  0.0118 Pa (8.86E-005 mm Hg)
  Log Koa (Koawin est  ): 9.927
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000254 
       Octanol/air (Koa) model:  0.00207 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00909 
       Mackay model           :  0.0199 
       Octanol/air (Koa) model:  0.142 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 144.5262 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.888 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0145 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9875
      Log Koc:  3.995 

 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 = 3.023 (BCF = 1055)
       log Kow used: 4.84 (estimated)

 Volatilization from Water:
    Henry LC:  2E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5774  hours   (240.6 days)
    Half-Life from Model Lake : 6.315E+004  hours   (2631 days)

 Removal In Wastewater Treatment:
    Total removal:              72.00  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    71.36  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       0.039           1.78         1000       
   Water     9.89            1.44e+003    1000       
   Soil      68.9            2.88e+003    1000       
   Sediment  21.2            1.3e+004     0          
     Persistence Time: 2.07e+003 hr

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