ChemSpider 2D Image | Trimethyl[(4-{[2-(trimethylsilyl)ethyl]sulfanyl}phenyl)ethynyl]silane | C16H26SSi2

Trimethyl[(4-{[2-(trimethylsilyl)ethyl]sulfanyl}phenyl)ethynyl]silane

  • Molecular FormulaC16H26SSi2
  • Average mass306.614 Da
  • Monoisotopic mass306.129364 Da
  • ChemSpider ID8742001

More details:

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

Benzene, 1-[[2-(trimethylsilyl)ethyl]thio]-4-[2-(trimethylsilyl)ethynyl]- [ACD/Index Name]
Trimethyl[(4-{[2-(trimethylsilyl)ethyl]sulfanyl}phenyl)ethynyl]silane [ACD/IUPAC Name]
Triméthyl[(4-{[2-(triméthylsilyl)éthyl]sulfanyl}phényl)éthynyl]silane [French] [ACD/IUPAC Name]
Trimethyl[2-({4-[(trimethylsilyl)ethinyl]phenyl}sulfanyl)ethyl]silan [German] [ACD/IUPAC Name]
(2-(trimethylsilyl)ethyl)(4-(2-(trimethylsilyl)ethynyl)phenyl)sulfane
221292-43-9 [RN]
SILANE, TRIMETHYL[[4-[[2-(TRIMETHYLSILYL)ETHYL]THIO]PHENYL]ETHYNYL]-

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

Density: 1.0±0.1 g/cm3
Boiling Point: 344.6±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.5±3.0 kJ/mol
Flash Point: 162.2±27.9 °C
Index of Refraction: 1.512
Molar Refractivity: 96.6±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 7.02
ACD/LogD (pH 5.5): 6.91
ACD/BCF (pH 5.5): 105598.63
ACD/KOC (pH 5.5): 137250.25
ACD/LogD (pH 7.4): 6.91
ACD/BCF (pH 7.4): 105598.63
ACD/KOC (pH 7.4): 137250.25
Polar Surface Area: 25 Å2
Polarizability: 38.3±0.5 10-24cm3
Surface Tension: 29.8±5.0 dyne/cm
Molar Volume: 322.1±5.0 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) =  7.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  339.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  106.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.68E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000234 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):  0.008291
       log Kow used: 7.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.5563e-006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.29E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.791E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.18  (KowWin est)
  Log Kaw used:  -2.029  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.209
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6016
   Biowin2 (Non-Linear Model)     :   0.2066
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5216  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4054  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0659
   Biowin6 (MITI Non-Linear Model):   0.0076
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0289
 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):  0.0312 Pa (0.000234 mm Hg)
  Log Koa (Koawin est  ): 9.209
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.62E-005 
       Octanol/air (Koa) model:  0.000397 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00346 
       Mackay model           :  0.00763 
       Octanol/air (Koa) model:  0.0308 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.6981 E-12 cm3/molecule-sec
      Half-Life =     0.239 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.872 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.036000 E-17 cm3/molecule-sec
      Half-Life =    31.833 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.00555 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.684E+005
      Log Koc:  5.226 

 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 = 4.563 (BCF = 3.658e+004)
       log Kow used: 7.18 (estimated)

 Volatilization from Water:
    Henry LC:  0.000229 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      6.264  hours
    Half-Life from Model Lake :      215.2  hours   (8.965 days)

 Removal In Wastewater Treatment:
    Total removal:              93.91  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.12  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.086           5.7          1000       
   Water     2.06            900          1000       
   Soil      28.9            1.8e+003     1000       
   Sediment  69              8.1e+003     0          
     Persistence Time: 3e+003 hr

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