ChemSpider 2D Image | 3-Trimethylsiloxy-1-propyne | C6H12OSi

3-Trimethylsiloxy-1-propyne

  • Molecular FormulaC6H12OSi
  • Average mass128.244 Da
  • Monoisotopic mass128.065735 Da
  • ChemSpider ID71996

More details:

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

(Propargyloxy)trimethylsilane
226-981-7 [EINECS]
3-Trimethylsiloxy-1-propyne
5582-62-7 [RN]
O-(Trimethylsilyl)propargyl alcohol
Silane, trimethyl(2-propyn-1-yloxy)- [ACD/Index Name]
silane, trimethyl(2-propynyloxy)-
Trimethyl(2-propin-1-yloxy)silan [German] [ACD/IUPAC Name]
Trimethyl(2-propyn-1-yloxy)silane [ACD/IUPAC Name]
Triméthyl(2-propyn-1-yloxy)silane [French] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00042844 [DBID]
374423_ALDRICH [DBID]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 114.5±0.0 °C at 760 mmHg
Vapour Pressure: 23.6±0.2 mmHg at 25°C
Enthalpy of Vaporization: 33.8±3.0 kJ/mol
Flash Point: 8.9±0.0 °C
Index of Refraction: 1.411
Molar Refractivity: 38.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.00
ACD/LogD (pH 5.5): 1.97
ACD/BCF (pH 5.5): 18.59
ACD/KOC (pH 5.5): 282.00
ACD/LogD (pH 7.4): 1.97
ACD/BCF (pH 7.4): 18.59
ACD/KOC (pH 7.4): 282.00
Polar Surface Area: 9 Å2
Polarizability: 15.1±0.5 10-24cm3
Surface Tension: 21.1±3.0 dyne/cm
Molar Volume: 153.4±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) =  2.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  104.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -45.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  30.2  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1651
       log Kow used: 2.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  36743 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.53E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.087E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.05  (KowWin est)
  Log Kaw used:  -0.841  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.891
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6865
   Biowin2 (Non-Linear Model)     :   0.7663
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9158  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6627  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3813
   Biowin6 (MITI Non-Linear Model):   0.3343
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6234
 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):  3.81E+003 Pa (28.6 mm Hg)
  Log Koa (Koawin est  ): 2.891
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.87E-010 
       Octanol/air (Koa) model:  1.91E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.84E-008 
       Mackay model           :  6.29E-008 
       Octanol/air (Koa) model:  1.53E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.1462 E-12 cm3/molecule-sec
      Half-Life =     0.814 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.763 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): 4.57E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  328.7
      Log Koc:  2.517 

 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 = 0.880 (BCF = 7.589)
       log Kow used: 2.05 (estimated)

 Volatilization from Water:
    Henry LC:  0.00353 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.343  hours
    Half-Life from Model Lake :      109.6  hours   (4.567 days)

 Removal In Wastewater Treatment:
    Total removal:              58.93  percent
    Total biodegradation:        0.05  percent
    Total sludge adsorption:     1.22  percent
    Total to Air:               57.66  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       15.4            19.5         1000       
   Water     57.7            360          1000       
   Soil      26.7            720          1000       
   Sediment  0.215           3.24e+003    0          
     Persistence Time: 112 hr

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