ChemSpider 2D Image | 4-Butyldimethylsilyloxy-2-methyloct-5-yne | C15H30OSi

4-Butyldimethylsilyloxy-2-methyloct-5-yne

  • Molecular FormulaC15H30OSi
  • Average mass254.484 Da
  • Monoisotopic mass254.206589 Da
  • ChemSpider ID462741

More details:






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

4-Butyldimethylsilyloxy-2-methyloct-5-yne
Butyl(dimethyl)[(2-methyl-5-octin-4-yl)oxy]silan [German] [ACD/IUPAC Name]
Butyl(dimethyl)[(2-methyl-5-octyn-4-yl)oxy]silane [ACD/IUPAC Name]
Butyl(diméthyl)[(2-méthyl-5-octyn-4-yl)oxy]silane [French] [ACD/IUPAC Name]
Silane, butyldimethyl[[1-(2-methylpropyl)-2-pentyn-1-yl]oxy]- [ACD/Index Name]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 283.4±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 50.1±3.0 kJ/mol
Flash Point: 122.9±12.8 °C
Index of Refraction: 1.442
Molar Refractivity: 79.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 6.35
ACD/LogD (pH 5.5): 5.86
ACD/BCF (pH 5.5): 16708.74
ACD/KOC (pH 5.5): 36675.00
ACD/LogD (pH 7.4): 5.86
ACD/BCF (pH 7.4): 16708.74
ACD/KOC (pH 7.4): 36675.00
Polar Surface Area: 9 Å2
Polarizability: 31.7±0.5 10-24cm3
Surface Tension: 25.7±3.0 dyne/cm
Molar Volume: 302.3±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) =  6.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  269.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  59.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00461  (Modified Grain method)
    Subcooled liquid VP: 0.0097 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):  0.07931
       log Kow used: 6.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.9415 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.28E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.946E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.38  (KowWin est)
  Log Kaw used:  -0.031  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.411
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7348
   Biowin2 (Non-Linear Model)     :   0.7753
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9351  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7496  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1032
   Biowin6 (MITI Non-Linear Model):   0.0597
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1608
 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):  1.29 Pa (0.0097 mm Hg)
  Log Koa (Koawin est  ): 6.411
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.32E-006 
       Octanol/air (Koa) model:  6.32E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.38E-005 
       Mackay model           :  0.000186 
       Octanol/air (Koa) model:  5.06E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.0830 E-12 cm3/molecule-sec
      Half-Life =     0.209 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.513 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.000135 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.743E+004
      Log Koc:  4.829 

 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 = 4.214 (BCF = 1.635e+004)
       log Kow used: 6.38 (estimated)

 Volatilization from Water:
    Henry LC:  0.0228 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.669  hours
    Half-Life from Model Lake :        152  hours   (6.332 days)

 Removal In Wastewater Treatment:
    Total removal:              94.24  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    87.55  percent
    Total to Air:                6.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.266           5.02         1000       
   Water     5.27            360          1000       
   Soil      35.4            720          1000       
   Sediment  59              3.24e+003    0          
     Persistence Time: 973 hr




                    

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