ChemSpider 2D Image | P-(TRIMETHYLSILYL)PHENYLMETHANETHIOL | C10H16SSi

P-(TRIMETHYLSILYL)PHENYLMETHANETHIOL

  • Molecular FormulaC10H16SSi
  • Average mass196.385 Da
  • Monoisotopic mass196.074203 Da
  • ChemSpider ID9249496

More details:

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

[4-(Trimethylsilyl)phenyl]methanethiol [ACD/IUPAC Name]
[4-(Triméthylsilyl)phényl]méthanethiol [French] [ACD/IUPAC Name]
[4-(Trimethylsilyl)phenyl]methanthiol [German] [ACD/IUPAC Name]
57337-85-6 [RN]
Benzenemethanethiol, 4-(trimethylsilyl)- [ACD/Index Name]
P-(TRIMETHYLSILYL)PHENYLMETHANETHIOL
4-(trimethylsilyl)phenylmethanethiol
4-trimethylsilylphenylmethanethiol
MFCD06200763
PARA-(TRIMETHYLSILYL)PHENYLMETHANETHIOL

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 259.6±23.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 47.7±3.0 kJ/mol
    Flash Point: 110.8±22.6 °C
    Index of Refraction: 1.514
    Molar Refractivity: 61.9±0.4 cm3
    #H bond acceptors: 0
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 5.24
    ACD/LogD (pH 5.5): 4.80
    ACD/BCF (pH 5.5): 2618.06
    ACD/KOC (pH 5.5): 9731.42
    ACD/LogD (pH 7.4): 4.80
    ACD/BCF (pH 7.4): 2602.62
    ACD/KOC (pH 7.4): 9674.04
    Polar Surface Area: 39 Å2
    Polarizability: 24.5±0.5 10-24cm3
    Surface Tension: 28.6±5.0 dyne/cm
    Molar Volume: 205.4±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) =  4.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  255.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  24.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0204  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.591
       log Kow used: 4.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.019 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Thiols(mercaptans)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.33E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.468E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.81  (KowWin est)
  Log Kaw used:  -1.662  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.472
      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)    :   0.1063
   Biowin6 (MITI Non-Linear Model):   0.0613
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2083
 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):  2.69 Pa (0.0202 mm Hg)
  Log Koa (Koawin est  ): 6.472
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.11E-006 
       Octanol/air (Koa) model:  7.28E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.02E-005 
       Mackay model           :  8.91E-005 
       Octanol/air (Koa) model:  5.82E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.0791 E-12 cm3/molecule-sec
      Half-Life =     0.237 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.847 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.47E-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 = 3.001 (BCF = 1001)
       log Kow used: 4.81 (estimated)

 Volatilization from Water:
    Henry LC:  0.000533 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.969  hours
    Half-Life from Model Lake :      149.9  hours   (6.246 days)

 Removal In Wastewater Treatment:
    Total removal:              73.43  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    67.61  percent
    Total to Air:                5.24  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.723           5.7          1000       
   Water     14.9            360          1000       
   Soil      73.1            720          1000       
   Sediment  11.3            3.24e+003    0          
     Persistence Time: 472 hr

    Click to predict properties on the Chemicalize site


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