ChemSpider 2D Image | Allyl(hexadecyloxy)dimethylsilane | C21H44OSi

Allyl(hexadecyloxy)dimethylsilane

  • Molecular FormulaC21H44OSi
  • Average mass340.659 Da
  • Monoisotopic mass340.316132 Da
  • ChemSpider ID544626

More details:

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

Allyl(hexadecyloxy)dimethylsilan [German] [ACD/IUPAC Name]
Allyl(hexadécyloxy)diméthylsilane [French] [ACD/IUPAC Name]
Allyl(hexadecyloxy)dimethylsilane [ACD/IUPAC Name]
Allyldimethylsilyl hexadecyl ether
Silane, (hexadecyloxy)dimethyl-2-propen-1-yl- [ACD/Index Name]
Silane, (hexadecyloxy)dimethyl-2-propenyl-

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

Density: 0.8±0.1 g/cm3
Boiling Point: 378.6±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.2±3.0 kJ/mol
Flash Point: 186.6±12.3 °C
Index of Refraction: 1.444
Molar Refractivity: 109.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 1
ACD/LogP: 10.42
ACD/LogD (pH 5.5): 9.82
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 5229545.00
ACD/LogD (pH 7.4): 9.82
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 5229545.00
Polar Surface Area: 9 Å2
Polarizability: 43.4±0.5 10-24cm3
Surface Tension: 26.5±3.0 dyne/cm
Molar Volume: 412.4±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) =  10.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  356.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  88.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.23E-005  (Modified Grain method)
    Subcooled liquid VP: 9.03E-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):  1.829e-005
       log Kow used: 10.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00045347 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.49E+000  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.465E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  10.05  (KowWin est)
  Log Kaw used:  1.785  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.265
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6938
   Biowin2 (Non-Linear Model)     :   0.5037
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7447  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6253  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5091
   Biowin6 (MITI Non-Linear Model):   0.4272
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4749
 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):  0.012 Pa (9.03E-005 mm Hg)
  Log Koa (Koawin est  ): 8.265
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000249 
       Octanol/air (Koa) model:  4.52E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00892 
       Mackay model           :  0.0195 
       Octanol/air (Koa) model:  0.0036 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.9279 E-12 cm3/molecule-sec
      Half-Life =     0.188 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.255 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): 0.0142 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.442E+006
      Log Koc:  6.537 

 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 = 0.626 (BCF = 4.228)
       log Kow used: 10.05 (estimated)

 Volatilization from Water:
    Henry LC:  1.49 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.884  hours
    Half-Life from Model Lake :      175.3  hours   (7.305 days)

 Removal In Wastewater Treatment:
    Total removal:              94.05  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.17  percent
    Total to Air:                0.10  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0554          3.77         1000       
   Water     1.9             900          1000       
   Soil      28              1.8e+003     1000       
   Sediment  70.1            8.1e+003     0          
     Persistence Time: 3.1e+003 hr

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