ChemSpider 2D Image | 4-((tert-Butyldimethylsilyl)oxy)butanal | C10H22O2Si

4-((tert-Butyldimethylsilyl)oxy)butanal

  • Molecular FormulaC10H22O2Si
  • Average mass202.366 Da
  • Monoisotopic mass202.138901 Da
  • ChemSpider ID9064240

More details:

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

4-((tert-Butyldimethylsilyl)oxy)butanal
4-[[(1,1-Dimethylethyl)dimethylsilyl]oxy]butanal
4-{[Dimethyl(2-methyl-2-propanyl)silyl]oxy}butanal [German] [ACD/IUPAC Name]
4-{[Dimethyl(2-methyl-2-propanyl)silyl]oxy}butanal [ACD/IUPAC Name]
4-{[Diméthyl(2-méthyl-2-propanyl)silyl]oxy}butanal [French] [ACD/IUPAC Name]
87184-81-4 [RN]
Butanal, 4-[[(1,1-dimethylethyl)dimethylsilyl]oxy]- [ACD/Index Name]
4-((t-Butyldimethylsilyl)oxy)butanal
4-(tert-butyldimethylsilanyloxy)butanal
4-(tert-Butyldimethylsilyloxy)butanal
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 0.9±0.1 g/cm3
    Boiling Point: 225.3±23.0 °C at 760 mmHg
    Vapour Pressure: 0.1±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 46.2±3.0 kJ/mol
    Flash Point: 74.9±18.2 °C
    Index of Refraction: 1.420
    Molar Refractivity: 59.0±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.00
    ACD/LogD (pH 5.5): 2.86
    ACD/BCF (pH 5.5): 87.83
    ACD/KOC (pH 5.5): 856.79
    ACD/LogD (pH 7.4): 2.86
    ACD/BCF (pH 7.4): 87.83
    ACD/KOC (pH 7.4): 856.79
    Polar Surface Area: 26 Å2
    Polarizability: 23.4±0.5 10-24cm3
    Surface Tension: 23.4±3.0 dyne/cm
    Molar Volume: 233.1±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) =  3.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  216.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  8.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.157  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  80.66
       log Kow used: 3.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13851 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 :   6.15E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.183E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.19  (KowWin est)
  Log Kaw used:  -2.600  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.790
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7519
   Biowin2 (Non-Linear Model)     :   0.9963
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5622  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5990  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7394
   Biowin6 (MITI Non-Linear Model):   0.7706
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3045
 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):  19.5 Pa (0.146 mm Hg)
  Log Koa (Koawin est  ): 5.790
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.54E-007 
       Octanol/air (Koa) model:  1.51E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.57E-006 
       Mackay model           :  1.23E-005 
       Octanol/air (Koa) model:  1.21E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.1795 E-12 cm3/molecule-sec
      Half-Life =     0.254 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.043 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.95E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  325.9
      Log Koc:  2.513 

 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 = 1.754 (BCF = 56.81)
       log Kow used: 3.19 (estimated)

 Volatilization from Water:
    Henry LC:  6.15E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      14.99  hours
    Half-Life from Model Lake :      282.9  hours   (11.79 days)

 Removal In Wastewater Treatment:
    Total removal:              10.50  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.41  percent
    Total to Air:                2.96  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.358           6.09         1000       
   Water     16              900          1000       
   Soil      83.1            1.8e+003     1000       
   Sediment  0.561           8.1e+003     0          
     Persistence Time: 955 hr

    Click to predict properties on the Chemicalize site


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