ChemSpider 2D Image | 8-{[Dimethyl(2-methyl-2-propanyl)silyl]oxy}-1-octanol | C14H32O2Si

8-{[Dimethyl(2-methyl-2-propanyl)silyl]oxy}-1-octanol

  • Molecular FormulaC14H32O2Si
  • Average mass260.488 Da
  • Monoisotopic mass260.217163 Da
  • ChemSpider ID9218683

More details:

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

1-Octanol, 8-[[(1,1-dimethylethyl)dimethylsilyl]oxy]- [ACD/Index Name]
8-{[Dimethyl(2-methyl-2-propanyl)silyl]oxy}-1-octanol [ACD/IUPAC Name]
8-{[Dimethyl(2-methyl-2-propanyl)silyl]oxy}-1-octanol [German] [ACD/IUPAC Name]
8-{[Diméthyl(2-méthyl-2-propanyl)silyl]oxy}-1-octanol [French] [ACD/IUPAC Name]
8-(1,1,2,2-tetramethyl-1-silapropoxy)octan-1-ol
8-(tert-Butyldimethylsilanyloxy)-octan-1-ol
8-(tert-Butyldimethylsilyloxy)-1-octanol
8-[(TERT-BUTYLDIMETHYLSILYL)OXY]OCTAN-1-OL
91898-32-7 [RN]
MFCD31568184

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

    Density: 0.9±0.1 g/cm3
    Boiling Point: 303.5±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 63.1±6.0 kJ/mol
    Flash Point: 137.3±23.2 °C
    Index of Refraction: 1.440
    Molar Refractivity: 78.9±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 4.56
    ACD/LogD (pH 5.5): 4.26
    ACD/BCF (pH 5.5): 1026.64
    ACD/KOC (pH 5.5): 4979.34
    ACD/LogD (pH 7.4): 4.26
    ACD/BCF (pH 7.4): 1026.64
    ACD/KOC (pH 7.4): 4979.34
    Polar Surface Area: 29 Å2
    Polarizability: 31.3±0.5 10-24cm3
    Surface Tension: 26.6±3.0 dyne/cm
    Molar Volume: 299.3±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) =  5.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  303.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  65.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.35E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000105 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):  2.538
       log Kow used: 5.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  115.08 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.01E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.875E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.18  (KowWin est)
  Log Kaw used:  -3.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.564
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5983
   Biowin2 (Non-Linear Model)     :   0.2149
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5714  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4479  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5633
   Biowin6 (MITI Non-Linear Model):   0.4854
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4447
 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):  0.014 Pa (0.000105 mm Hg)
  Log Koa (Koawin est  ): 8.564
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000214 
       Octanol/air (Koa) model:  8.99E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00768 
       Mackay model           :  0.0169 
       Octanol/air (Koa) model:  0.00714 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.0558 E-12 cm3/molecule-sec
      Half-Life =     0.464 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.567 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0123 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1808
      Log Koc:  3.257 

 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 = 2.286 (BCF = 193.2)
       log Kow used: 5.18 (estimated)

 Volatilization from Water:
    Henry LC:  1.01E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      95.21  hours   (3.967 days)
    Half-Life from Model Lake :       1174  hours   (48.92 days)

 Removal In Wastewater Treatment:
    Total removal:              82.67  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.89  percent
    Total to Air:                0.07  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.308           11.1         1000       
   Water     9.87            900          1000       
   Soil      56.7            1.8e+003     1000       
   Sediment  33.2            8.1e+003     0          
     Persistence Time: 1.54e+003 hr

    Click to predict properties on the Chemicalize site


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