ChemSpider 2D Image | (2R,6R)-6-{[Dimethyl(2-methyl-2-propanyl)silyl]oxy}-2-methyl-4-methylene-1-nonanol | C17H36O2Si

(2R,6R)-6-{[Dimethyl(2-methyl-2-propanyl)silyl]oxy}-2-methyl-4-methylene-1-nonanol

  • Molecular FormulaC17H36O2Si
  • Average mass300.552 Da
  • Monoisotopic mass300.248444 Da
  • ChemSpider ID9718742

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2R,6R)-6-{[Dimethyl(2-methyl-2-propanyl)silyl]oxy}-2-methyl-4-methylen-1-nonanol [German] [ACD/IUPAC Name]
(2R,6R)-6-{[Dimethyl(2-methyl-2-propanyl)silyl]oxy}-2-methyl-4-methylene-1-nonanol [ACD/IUPAC Name]
(2R,6R)-6-{[Diméthyl(2-méthyl-2-propanyl)silyl]oxy}-2-méthyl-4-méthylène-1-nonanol [French] [ACD/IUPAC Name]
1-Nonanol, 6-[[(1,1-dimethylethyl)dimethylsilyl]oxy]-2-methyl-4-methylene-, (2R,6R)- [ACD/Index Name]
(2R,6R)-6-[(tert-butyldimethylsilyl)oxy]-2-methyl-4-methylidenenonan-1-ol
900159-60-6 [RN]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 349.9±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 68.8±6.0 kJ/mol
Flash Point: 165.4±24.6 °C
Index of Refraction: 1.448
Molar Refractivity: 92.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 5.61
ACD/LogD (pH 5.5): 4.91
ACD/BCF (pH 5.5): 3144.21
ACD/KOC (pH 5.5): 11094.65
ACD/LogD (pH 7.4): 4.91
ACD/BCF (pH 7.4): 3144.21
ACD/KOC (pH 7.4): 11094.65
Polar Surface Area: 29 Å2
Polarizability: 36.6±0.5 10-24cm3
Surface Tension: 26.2±3.0 dyne/cm
Molar Volume: 344.5±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) =  6.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  323.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  65.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.2E-005  (Modified Grain method)
    Subcooled liquid VP: 2.89E-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):  0.1291
       log Kow used: 6.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.528 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.07E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.676E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.42  (KowWin est)
  Log Kaw used:  -3.072  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.492
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5793
   Biowin2 (Non-Linear Model)     :   0.1342
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4828  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3901  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2077
   Biowin6 (MITI Non-Linear Model):   0.0687
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2712
 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):  0.00385 Pa (2.89E-005 mm Hg)
  Log Koa (Koawin est  ): 9.492
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000779 
       Octanol/air (Koa) model:  0.000762 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0274 
       Mackay model           :  0.0586 
       Octanol/air (Koa) model:  0.0575 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  82.3947 E-12 cm3/molecule-sec
      Half-Life =     0.130 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.558 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.043 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8047
      Log Koc:  3.906 

 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 = 4.246 (BCF = 1.76e+004)
       log Kow used: 6.42 (estimated)

 Volatilization from Water:
    Henry LC:  2.07E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       50.8  hours   (2.117 days)
    Half-Life from Model Lake :      699.6  hours   (29.15 days)

 Removal In Wastewater Treatment:
    Total removal:              93.31  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.53  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0464          2.74         1000       
   Water     2.8             900          1000       
   Soil      31.4            1.8e+003     1000       
   Sediment  65.7            8.1e+003     0          
     Persistence Time: 2.76e+003 hr

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