ChemSpider 2D Image | Trimethyl[(1E)-1-(phenylsulfanyl)-1-hexen-1-yl]silane | C15H24SSi

Trimethyl[(1E)-1-(phenylsulfanyl)-1-hexen-1-yl]silane

  • Molecular FormulaC15H24SSi
  • Average mass264.502 Da
  • Monoisotopic mass264.136810 Da
  • ChemSpider ID9689284

  • Double-bond stereo - Double-bond stereo

More details:

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

Benzene, [[(1E)-1-(trimethylsilyl)-1-hexen-1-yl]thio]- [ACD/Index Name]
Trimethyl[(1E)-1-(phenylsulfanyl)-1-hexen-1-yl]silan [German] [ACD/IUPAC Name]
Trimethyl[(1E)-1-(phenylsulfanyl)-1-hexen-1-yl]silane [ACD/IUPAC Name]
Triméthyl[(1E)-1-(phénylsulfanyl)-1-hexén-1-yl]silane [French] [ACD/IUPAC Name]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 327.4±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 54.7±3.0 kJ/mol
Flash Point: 151.8±25.7 °C
Index of Refraction: 1.517
Molar Refractivity: 84.9±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.38
ACD/LogD (pH 5.5): 5.38
ACD/BCF (pH 5.5): 7185.49
ACD/KOC (pH 5.5): 20046.68
ACD/LogD (pH 7.4): 5.38
ACD/BCF (pH 7.4): 7185.49
ACD/KOC (pH 7.4): 20046.68
Polar Surface Area: 25 Å2
Polarizability: 33.6±0.5 10-24cm3
Surface Tension: 30.7±5.0 dyne/cm
Molar Volume: 280.6±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) =  6.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  322.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  45.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000377  (Modified Grain method)
    Subcooled liquid VP: 0.000575 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):  0.03204
       log Kow used: 6.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0010426 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.82E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.095E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.78  (KowWin est)
  Log Kaw used:  -0.624  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.404
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8581
   Biowin2 (Non-Linear Model)     :   0.9476
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9350  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7401  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1224
   Biowin6 (MITI Non-Linear Model):   0.0425
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0545
 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):  0.0767 Pa (0.000575 mm Hg)
  Log Koa (Koawin est  ): 7.404
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.91E-005 
       Octanol/air (Koa) model:  6.22E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00141 
       Mackay model           :  0.00312 
       Octanol/air (Koa) model:  0.000498 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 103.7975 E-12 cm3/molecule-sec
      Half-Life =     0.103 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.237 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00227 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.887E+004
      Log Koc:  4.897 

 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 = 4.518 (BCF = 3.296e+004)
       log Kow used: 6.78 (estimated)

 Volatilization from Water:
    Henry LC:  0.00582 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.823  hours
    Half-Life from Model Lake :      156.3  hours   (6.511 days)

 Removal In Wastewater Treatment:
    Total removal:              93.83  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.35  percent
    Total to Air:                0.72  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.101           2.24         1000       
   Water     4.41            360          1000       
   Soil      31.2            720          1000       
   Sediment  64.3            3.24e+003    0          
     Persistence Time: 1.11e+003 hr

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