ChemSpider 2D Image | {2-[(4-Ethynylphenyl)sulfanyl]ethyl}(trimethyl)silane | C13H18SSi

{2-[(4-Ethynylphenyl)sulfanyl]ethyl}(trimethyl)silane

  • Molecular FormulaC13H18SSi
  • Average mass234.432 Da
  • Monoisotopic mass234.089844 Da
  • ChemSpider ID8880221

More details:

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

{2-[(4-Ethinylphenyl)sulfanyl]ethyl}(trimethyl)silan [German] [ACD/IUPAC Name]
{2-[(4-Ethynylphenyl)sulfanyl]ethyl}(trimethyl)silane [ACD/IUPAC Name]
{2-[(4-Éthynylphényl)sulfanyl]éthyl}(triméthyl)silane [French] [ACD/IUPAC Name]
Benzene, 1-ethynyl-4-[[2-(trimethylsilyl)ethyl]thio]- [ACD/Index Name]
(2-(4-ethynylphenylthio)ethyl)trimethylsilane
221292-45-1 [RN]
SILANE, [2-[(4-ETHYNYLPHENYL)THIO]ETHYL]TRIMETHYL-

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

Density: 1.0±0.1 g/cm3
Boiling Point: 298.4±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.7±3.0 kJ/mol
Flash Point: 134.2±23.2 °C
Index of Refraction: 1.529
Molar Refractivity: 73.7±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.97
ACD/LogD (pH 5.5): 4.81
ACD/BCF (pH 5.5): 2670.23
ACD/KOC (pH 5.5): 9870.03
ACD/LogD (pH 7.4): 4.81
ACD/BCF (pH 7.4): 2670.23
ACD/KOC (pH 7.4): 9870.03
Polar Surface Area: 25 Å2
Polarizability: 29.2±0.5 10-24cm3
Surface Tension: 33.2±5.0 dyne/cm
Molar Volume: 239.2±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) =  5.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  299.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  76.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000661  (Modified Grain method)
    Subcooled liquid VP: 0.00202 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):  0.9689
       log Kow used: 5.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0060706 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.37E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.104E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.24  (KowWin est)
  Log Kaw used:  -2.252  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.492
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6359
   Biowin2 (Non-Linear Model)     :   0.4206
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6811  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5095  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1476
   Biowin6 (MITI Non-Linear Model):   0.0550
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2676
 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):  0.269 Pa (0.00202 mm Hg)
  Log Koa (Koawin est  ): 7.492
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.11E-005 
       Octanol/air (Koa) model:  7.62E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000402 
       Mackay model           :  0.00089 
       Octanol/air (Koa) model:  0.000609 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.2493 E-12 cm3/molecule-sec
      Half-Life =     0.441 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.293 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): 0.000646 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.243E+004
      Log Koc:  4.351 

 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 = 3.333 (BCF = 2153)
       log Kow used: 5.24 (estimated)

 Volatilization from Water:
    Henry LC:  0.000137 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      8.106  hours
    Half-Life from Model Lake :      216.8  hours   (9.034 days)

 Removal In Wastewater Treatment:
    Total removal:              84.22  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    82.78  percent
    Total to Air:                0.73  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.392           10.4         1000       
   Water     7.98            900          1000       
   Soil      61.3            1.8e+003     1000       
   Sediment  30.4            8.1e+003     0          
     Persistence Time: 1.41e+003 hr

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