ChemSpider 2D Image | (9Z)-12-{[Dimethyl(2-methyl-2-propanyl)silyl]oxy}-9-octadecen-1-ol | C24H50O2Si

(9Z)-12-{[Dimethyl(2-methyl-2-propanyl)silyl]oxy}-9-octadecen-1-ol

  • Molecular FormulaC24H50O2Si
  • Average mass398.738 Da
  • Monoisotopic mass398.358002 Da
  • ChemSpider ID8819945

  • Double-bond stereo - Double-bond stereo

More details:

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

(9Z)-12-{[Dimethyl(2-methyl-2-propanyl)silyl]oxy}-9-octadecen-1-ol [ACD/IUPAC Name]
(9Z)-12-{[Dimethyl(2-methyl-2-propanyl)silyl]oxy}-9-octadecen-1-ol [German] [ACD/IUPAC Name]
(9Z)-12-{[Diméthyl(2-méthyl-2-propanyl)silyl]oxy}-9-octadécén-1-ol [French] [ACD/IUPAC Name]
9-Octadecen-1-ol, 12-[[(1,1-dimethylethyl)dimethylsilyl]oxy]-, (9Z)- [ACD/Index Name]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 456.2±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 82.6±6.0 kJ/mol
Flash Point: 229.7±21.8 °C
Index of Refraction: 1.459
Molar Refractivity: 125.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 1
ACD/LogP: 9.36
ACD/LogD (pH 5.5): 8.34
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 815213.88
ACD/LogD (pH 7.4): 8.34
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 815213.88
Polar Surface Area: 29 Å2
Polarizability: 49.6±0.5 10-24cm3
Surface Tension: 28.8±3.0 dyne/cm
Molar Volume: 458.3±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) =  9.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  421.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  146.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.61E-009  (Modified Grain method)
    Subcooled liquid VP: 4.43E-008 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):  4.318e-005
       log Kow used: 9.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0027847 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.50E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.171E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.80  (KowWin est)
  Log Kaw used:  -2.212  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.012
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6409
   Biowin2 (Non-Linear Model)     :   0.1954
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5642  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5175  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4106
   Biowin6 (MITI Non-Linear Model):   0.1830
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1096
 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):  5.91E-006 Pa (4.43E-008 mm Hg)
  Log Koa (Koawin est  ): 12.012
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.508 
       Octanol/air (Koa) model:  0.252 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.948 
       Mackay model           :  0.976 
       Octanol/air (Koa) model:  0.953 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  97.0098 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 104.6098 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.323 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.227 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.962 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.577E+005
      Log Koc:  5.879 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 9.80 (estimated)

 Volatilization from Water:
    Henry LC:  0.00015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      9.832  hours
    Half-Life from Model Lake :      274.7  hours   (11.45 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0169          1.18         1000       
   Water     1.89            900          1000       
   Soil      28.7            1.8e+003     1000       
   Sediment  69.4            8.1e+003     0          
     Persistence Time: 3.14e+003 hr

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