ChemSpider 2D Image | Silane, trimethyl(4-(methylthio)phenyl)- | C10H16SSi

Silane, trimethyl(4-(methylthio)phenyl)-

  • Molecular FormulaC10H16SSi
  • Average mass196.385 Da
  • Monoisotopic mass196.074203 Da
  • ChemSpider ID124311

More details:

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

Benzene, 1-(methylthio)-4-(trimethylsilyl)- [ACD/Index Name]
Silane, trimethyl(4-(methylthio)phenyl)-
Trimethyl[4-(methylsulfanyl)phenyl]silan [German] [ACD/IUPAC Name]
Trimethyl[4-(methylsulfanyl)phenyl]silane [ACD/IUPAC Name]
Triméthyl[4-(méthylsulfanyl)phényl]silane [French] [ACD/IUPAC Name]
1-(Trimethylsilyl)-4-thioanisole
22515-25-9 [RN]
4-Trimethylsilyl-thioanisole
atoms 12 bonds 12
Benzene,1-(methylthio)-4-(trimethylsilyl)-
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.0±0.1 g/cm3
    Boiling Point: 249.0±23.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 46.7±3.0 kJ/mol
    Flash Point: 104.4±22.6 °C
    Index of Refraction: 1.517
    Molar Refractivity: 62.0±0.4 cm3
    #H bond acceptors: 0
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 5.21
    ACD/LogD (pH 5.5): 4.74
    ACD/BCF (pH 5.5): 2372.71
    ACD/KOC (pH 5.5): 9069.77
    ACD/LogD (pH 7.4): 4.74
    ACD/BCF (pH 7.4): 2372.71
    ACD/KOC (pH 7.4): 9069.77
    Polar Surface Area: 25 Å2
    Polarizability: 24.6±0.5 10-24cm3
    Surface Tension: 28.6±5.0 dyne/cm
    Molar Volume: 205.1±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) =  4.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  244.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  19.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0357  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.893
       log Kow used: 4.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25.701 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.97E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.189E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.92  (KowWin est)
  Log Kaw used:  -1.790  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.710
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6541
   Biowin2 (Non-Linear Model)     :   0.5548
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7652  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5644  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1624
   Biowin6 (MITI Non-Linear Model):   0.0701
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1361
 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):  4.61 Pa (0.0346 mm Hg)
  Log Koa (Koawin est  ): 6.710
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.5E-007 
       Octanol/air (Koa) model:  1.26E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.35E-005 
       Mackay model           :  5.2E-005 
       Octanol/air (Koa) model:  0.000101 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.0803 E-12 cm3/molecule-sec
      Half-Life =     0.760 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.116 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.78E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3695
      Log Koc:  3.568 

 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 = 3.085 (BCF = 1216)
       log Kow used: 4.92 (estimated)

 Volatilization from Water:
    Henry LC:  0.000397 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.497  hours
    Half-Life from Model Lake :      155.6  hours   (6.485 days)

 Removal In Wastewater Treatment:
    Total removal:              76.55  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    72.52  percent
    Total to Air:                3.40  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.84            18.2         1000       
   Water     14.6            360          1000       
   Soil      69.5            720          1000       
   Sediment  14              3.24e+003    0          
     Persistence Time: 497 hr

    Click to predict properties on the Chemicalize site


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