ChemSpider 2D Image | Tris(tert-butoxy)silanethiol | C12H28O3SSi

Tris(tert-butoxy)silanethiol

  • Molecular FormulaC12H28O3SSi
  • Average mass280.499 Da
  • Monoisotopic mass280.152832 Da
  • ChemSpider ID4414610

More details:






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

Thiosilicic acid (H4SiO3S), O,O,O-tris(1,1-dimethylethyl) ester [ACD/Index Name]
Tris(tert-butoxy)silanethiol [Wiki]
Tris[(2-methyl-2-propanyl)oxy]silanethiol [ACD/IUPAC Name]
Tris[(2-méthyl-2-propanyl)oxy]silanethiol [French] [ACD/IUPAC Name]
Tris[(2-methyl-2-propanyl)oxy]silanthiol [German] [ACD/IUPAC Name]
tri-tert-butoxysilanethiol

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.9±0.1 g/cm3
Boiling Point: 239.2±9.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 45.7±3.0 kJ/mol
Flash Point: 98.5±18.7 °C
Index of Refraction: 1.450
Molar Refractivity: 79.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 7.12
ACD/LogD (pH 5.5): 4.96
ACD/BCF (pH 5.5): 3434.73
ACD/KOC (pH 5.5): 11778.25
ACD/LogD (pH 7.4): 4.67
ACD/BCF (pH 7.4): 1760.79
ACD/KOC (pH 7.4): 6038.04
Polar Surface Area: 66 Å2
Polarizability: 31.5±0.5 10-24cm3
Surface Tension: 25.6±3.0 dyne/cm
Molar Volume: 295.6±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) =  2.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  269.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  57.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00478  (Modified Grain method)
    Subcooled liquid VP: 0.00947 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):  56.62
       log Kow used: 2.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  32378 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.82E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.116E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.87  (KowWin est)
  Log Kaw used:  -2.806  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.676
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0622
   Biowin2 (Non-Linear Model)     :   0.0021
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9429  (months      )
   Biowin4 (Primary Survey Model) :   2.9827  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0842
   Biowin6 (MITI Non-Linear Model):   0.0148
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8828
 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):  1.26 Pa (0.00947 mm Hg)
  Log Koa (Koawin est  ): 5.676
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.38E-006 
       Octanol/air (Koa) model:  1.16E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.58E-005 
       Mackay model           :  0.00019 
       Octanol/air (Koa) model:  9.31E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.2840 E-12 cm3/molecule-sec
      Half-Life =     2.497 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.961 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000138 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.57E+004
      Log Koc:  4.410 

 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 = 1.508 (BCF = 32.21)
       log Kow used: 2.87 (estimated)

 Volatilization from Water:
    Henry LC:  3.82E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      27.38  hours   (1.141 days)
    Half-Life from Model Lake :      439.1  hours   (18.3 days)

 Removal In Wastewater Treatment:
    Total removal:               6.64  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.55  percent
    Total to Air:                1.97  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.46            59.9         1000       
   Water     15.5            1.44e+003    1000       
   Soil      82.8            2.88e+003    1000       
   Sediment  0.287           1.3e+004     0          
     Persistence Time: 1.35e+003 hr




                    

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