ChemSpider 2D Image | Triisopropyl(2-propyn-1-yloxy)silane | C12H24OSi

Triisopropyl(2-propyn-1-yloxy)silane

  • Molecular FormulaC12H24OSi
  • Average mass212.404 Da
  • Monoisotopic mass212.159637 Da
  • ChemSpider ID9108009

More details:

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

Silane, tris(1-methylethyl)(2-propyn-1-yloxy)- [ACD/Index Name]
Triisopropyl(2-propin-1-yloxy)silan [German] [ACD/IUPAC Name]
Triisopropyl(2-propyn-1-yloxy)silane [ACD/IUPAC Name]
Triisopropyl(2-propyn-1-yloxy)silane [French] [ACD/IUPAC Name]
145383-93-3 [RN]
Triisopropyl-prop-2-ynyloxy-silane
tris(1-?methylethyl)?(2-?propyn-?1-?yloxy)?-Silane

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

Density: 0.8±0.1 g/cm3
Boiling Point: 217.3±13.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.5±3.0 kJ/mol
Flash Point: 78.6±10.0 °C
Index of Refraction: 1.432
Molar Refractivity: 65.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.64
ACD/LogD (pH 5.5): 4.19
ACD/BCF (pH 5.5): 899.92
ACD/KOC (pH 5.5): 4531.28
ACD/LogD (pH 7.4): 4.19
ACD/BCF (pH 7.4): 899.92
ACD/KOC (pH 7.4): 4531.28
Polar Surface Area: 9 Å2
Polarizability: 26.1±0.5 10-24cm3
Surface Tension: 23.7±3.0 dyne/cm
Molar Volume: 253.6±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) =  4.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  196.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -7.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.42  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.134
       log Kow used: 4.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  171.76 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.93E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.746E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.78  (KowWin est)
  Log Kaw used:  -0.103  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.883
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6464
   Biowin2 (Non-Linear Model)     :   0.4981
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7298  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5413  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0199
   Biowin6 (MITI Non-Linear Model):   0.0336
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1129
 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):  51.2 Pa (0.384 mm Hg)
  Log Koa (Koawin est  ): 4.883
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.86E-008 
       Octanol/air (Koa) model:  1.87E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.12E-006 
       Mackay model           :  4.69E-006 
       Octanol/air (Koa) model:  1.5E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.1031 E-12 cm3/molecule-sec
      Half-Life =     0.532 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.385 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): 3.4E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.051E+004
      Log Koc:  4.022 

 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 = 2.979 (BCF = 953.4)
       log Kow used: 4.78 (estimated)

 Volatilization from Water:
    Henry LC:  0.0193 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.531  hours
    Half-Life from Model Lake :      138.9  hours   (5.788 days)

 Removal In Wastewater Treatment:
    Total removal:              92.86  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    48.47  percent
    Total to Air:               44.15  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.12            12.8         1000       
   Water     9.25            900          1000       
   Soil      76.6            1.8e+003     1000       
   Sediment  13              8.1e+003     0          
     Persistence Time: 840 hr

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