ChemSpider 2D Image | Trimethyl[(1Z)-2-(phenylsulfanyl)-1,3-butadien-1-yl]silane | C13H18SSi

Trimethyl[(1Z)-2-(phenylsulfanyl)-1,3-butadien-1-yl]silane

  • Molecular FormulaC13H18SSi
  • Average mass234.432 Da
  • Monoisotopic mass234.089844 Da
  • ChemSpider ID9228761

  • Double-bond stereo - Double-bond stereo

More details:

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

Benzene, [[(1Z)-1-[(trimethylsilyl)methylene]-2-propen-1-yl]thio]- [ACD/Index Name]
Trimethyl[(1Z)-2-(phenylsulfanyl)-1,3-butadien-1-yl]silan [German] [ACD/IUPAC Name]
Trimethyl[(1Z)-2-(phenylsulfanyl)-1,3-butadien-1-yl]silane [ACD/IUPAC Name]
Triméthyl[(1Z)-2-(phénylsulfanyl)-1,3-butadién-1-yl]silane [French] [ACD/IUPAC Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 281.7±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 50.0±3.0 kJ/mol
Flash Point: 124.2±25.1 °C
Index of Refraction: 1.532
Molar Refractivity: 75.4±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.81
ACD/LogD (pH 5.5): 4.47
ACD/BCF (pH 5.5): 1466.71
ACD/KOC (pH 5.5): 6427.88
ACD/LogD (pH 7.4): 4.47
ACD/BCF (pH 7.4): 1466.71
ACD/KOC (pH 7.4): 6427.88
Polar Surface Area: 25 Å2
Polarizability: 29.9±0.5 10-24cm3
Surface Tension: 30.1±5.0 dyne/cm
Molar Volume: 243.3±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) =  5.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  293.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  22.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00275  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.424
       log Kow used: 5.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.011338 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.00E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.001E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.66  (KowWin est)
  Log Kaw used:  -1.087  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.747
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7640
   Biowin2 (Non-Linear Model)     :   0.8144
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7031  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5144  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0818
   Biowin6 (MITI Non-Linear Model):   0.0302
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0443
 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):  0.367 Pa (0.00275 mm Hg)
  Log Koa (Koawin est  ): 6.747
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.18E-006 
       Octanol/air (Koa) model:  1.37E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000295 
       Mackay model           :  0.000654 
       Octanol/air (Koa) model:  0.00011 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 155.0195 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.828 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.810000 E-17 cm3/molecule-sec
      Half-Life =     1.415 Days (at 7E11 mol/cm3)
      Half-Life =     33.956 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000475 (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 = 3.657 (BCF = 4536)
       log Kow used: 5.66 (estimated)

 Volatilization from Water:
    Henry LC:  0.002 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.011  hours
    Half-Life from Model Lake :      150.3  hours   (6.263 days)

 Removal In Wastewater Treatment:
    Total removal:              90.71  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    86.88  percent
    Total to Air:                3.11  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0651          1.58         1000       
   Water     4.78            900          1000       
   Soil      54.1            1.8e+003     1000       
   Sediment  41              8.1e+003     0          
     Persistence Time: 1.59e+003 hr

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