ChemSpider 2D Image | {2-[(4-Bromophenyl)sulfanyl]ethyl}(trimethyl)silane | C11H17BrSSi

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

  • Molecular FormulaC11H17BrSSi
  • Average mass289.307 Da
  • Monoisotopic mass288.000366 Da
  • ChemSpider ID8716815

More details:






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

{2-[(4-Bromophenyl)sulfanyl]ethyl}(trimethyl)silane [ACD/IUPAC Name]
{2-[(4-Bromophényl)sulfanyl]éthyl}(triméthyl)silane [French] [ACD/IUPAC Name]
{2-[(4-Bromphenyl)sulfanyl]ethyl}(trimethyl)silan [German] [ACD/IUPAC Name]
Benzene, 1-bromo-4-[[2-(trimethylsilyl)ethyl]thio]- [ACD/Index Name]
(2-(4-Bromophenylthio)ethyl)trimethylsilane
1-[(4-bromophenyl)sulfanyl]-2-(trimethylsilyl)ethane
221292-39-3 [RN]
SILANE, [2-[(4-BROMOPHENYL)THIO]ETHYL]TRIMETHYL-

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 308.8±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.8±3.0 kJ/mol
Flash Point: 140.5±23.7 °C
Index of Refraction: 1.546
Molar Refractivity: 74.4±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.80
ACD/LogD (pH 5.5): 5.40
ACD/BCF (pH 5.5): 7448.53
ACD/KOC (pH 5.5): 20569.28
ACD/LogD (pH 7.4): 5.40
ACD/BCF (pH 7.4): 7448.53
ACD/KOC (pH 7.4): 20569.28
Polar Surface Area: 25 Å2
Polarizability: 29.5±0.5 10-24cm3
Surface Tension: 34.0±5.0 dyne/cm
Molar Volume: 235.0±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) =  5.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  303.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  72.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000571  (Modified Grain method)
    Subcooled liquid VP: 0.00161 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):  0.1399
       log Kow used: 5.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0074868 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.49E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.554E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.86  (KowWin est)
  Log Kaw used:  -1.992  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.852
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4995
   Biowin2 (Non-Linear Model)     :   0.0586
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4238  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2768  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1512
   Biowin6 (MITI Non-Linear Model):   0.0509
 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):  0.215 Pa (0.00161 mm Hg)
  Log Koa (Koawin est  ): 7.852
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.4E-005 
       Octanol/air (Koa) model:  1.75E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000505 
       Mackay model           :  0.00112 
       Octanol/air (Koa) model:  0.00139 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.2763 E-12 cm3/molecule-sec
      Half-Life =     0.749 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.991 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000811 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.161E+004
      Log Koc:  4.065 

 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 = 3.813 (BCF = 6501)
       log Kow used: 5.86 (estimated)

 Volatilization from Water:
    Henry LC:  0.000249 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      5.735  hours
    Half-Life from Model Lake :      205.2  hours   (8.549 days)

 Removal In Wastewater Treatment:
    Total removal:              91.52  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.44  percent
    Total to Air:                0.32  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.418           18           1000       
   Water     4.33            900          1000       
   Soil      43.4            1.8e+003     1000       
   Sediment  51.8            8.1e+003     0          
     Persistence Time: 1.99e+003 hr




                    

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