ChemSpider 2D Image | 3-(Triisopropylsilyl)-2-propyn-1-ol | C12H24OSi

3-(Triisopropylsilyl)-2-propyn-1-ol

  • Molecular FormulaC12H24OSi
  • Average mass212.404 Da
  • Monoisotopic mass212.159637 Da
  • ChemSpider ID2041548

More details:

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

104493-07-4 [RN]
2-Propyn-1-ol, 3-[tris(1-methylethyl)silyl]- [ACD/Index Name]
3-(Triisopropylsilyl)-2-propin-1-ol [German] [ACD/IUPAC Name]
3-(Triisopropylsilyl)-2-propyn-1-ol [ACD/IUPAC Name]
3-(Triisopropylsilyl)-2-propyn-1-ol [French] [ACD/IUPAC Name]
3-[Tris(1-methylethyl)silyl]-2-propyn-1-ol
3-(triisopropylsilyl)prop-2-yn-1-ol
3-(Triisopropylsilyl)propargyl alcohol
3-[tris(propan-2-yl)silyl]prop-2-yn-1-ol
3-TRIISOPROPYLSILYL-2-PROPYN-1-OL
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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: 262.2±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 58.1±6.0 kJ/mol
Flash Point: 112.4±19.8 °C
Index of Refraction: 1.451
Molar Refractivity: 65.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.54
ACD/LogD (pH 5.5): 4.21
ACD/BCF (pH 5.5): 938.71
ACD/KOC (pH 5.5): 4670.23
ACD/LogD (pH 7.4): 4.21
ACD/BCF (pH 7.4): 938.71
ACD/KOC (pH 7.4): 4670.22
Polar Surface Area: 20 Å2
Polarizability: 26.1±0.5 10-24cm3
Surface Tension: 26.8±3.0 dyne/cm
Molar Volume: 244.3±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) =  4.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  254.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  50.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0014  (Modified Grain method)
    Subcooled liquid VP: 0.00241 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):  28.85
       log Kow used: 4.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5016 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Propargyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.35E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.356E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.25  (KowWin est)
  Log Kaw used:  -3.660  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.910
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8052
   Biowin2 (Non-Linear Model)     :   0.7522
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8897  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6707  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1412
   Biowin6 (MITI Non-Linear Model):   0.0866
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0199
 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):  0.321 Pa (0.00241 mm Hg)
  Log Koa (Koawin est  ): 7.910
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.34E-006 
       Octanol/air (Koa) model:  2E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000337 
       Mackay model           :  0.000746 
       Octanol/air (Koa) model:  0.00159 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.8147 E-12 cm3/molecule-sec
      Half-Life =     0.283 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.394 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): 0.000542 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  317.9
      Log Koc:  2.502 

 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 = 2.570 (BCF = 371.5)
       log Kow used: 4.25 (estimated)

 Volatilization from Water:
    Henry LC:  5.35E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        161  hours   (6.708 days)
    Half-Life from Model Lake :       1878  hours   (78.27 days)

 Removal In Wastewater Treatment:
    Total removal:              42.71  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.12  percent
    Total to Air:                0.17  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.618           6.78         1000       
   Water     22.8            360          1000       
   Soil      71.5            720          1000       
   Sediment  5.02            3.24e+003    0          
     Persistence Time: 485 hr

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