ChemSpider 2D Image | 4,5-Dihydro-2-thiophenyl(dimethyl)phenylsilane | C12H16SSi

4,5-Dihydro-2-thiophenyl(dimethyl)phenylsilane

  • Molecular FormulaC12H16SSi
  • Average mass220.406 Da
  • Monoisotopic mass220.074203 Da
  • ChemSpider ID9950349

More details:

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

4,5-Dihydro-2-thiophenyl(dimethyl)phenylsilan [German] [ACD/IUPAC Name]
4,5-Dihydro-2-thiophenyl(dimethyl)phenylsilane [ACD/IUPAC Name]
4,5-Dihydro-2-thiophényl(diméthyl)phénylsilane [French] [ACD/IUPAC Name]
Silane, (4,5-dihydro-2-thienyl)dimethylphenyl- [ACD/Index 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: 308.4±41.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.7±3.0 kJ/mol
Flash Point: 140.3±27.6 °C
Index of Refraction: 1.561
Molar Refractivity: 68.9±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.49
ACD/LogD (pH 5.5): 4.47
ACD/BCF (pH 5.5): 1460.93
ACD/KOC (pH 5.5): 6409.74
ACD/LogD (pH 7.4): 4.47
ACD/BCF (pH 7.4): 1460.93
ACD/KOC (pH 7.4): 6409.74
Polar Surface Area: 25 Å2
Polarizability: 27.3±0.5 10-24cm3
Surface Tension: 33.2±5.0 dyne/cm
Molar Volume: 212.8±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) =  5.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  287.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  73.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00131  (Modified Grain method)
    Subcooled liquid VP: 0.00374 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):  0.8101
       log Kow used: 5.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22.922 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.38E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.690E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.42  (KowWin est)
  Log Kaw used:  -1.860  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.280
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7707
   Biowin2 (Non-Linear Model)     :   0.8426
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7341  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5346  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1440
   Biowin6 (MITI Non-Linear Model):   0.0632
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1044
 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):  0.499 Pa (0.00374 mm Hg)
  Log Koa (Koawin est  ): 7.280
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.02E-006 
       Octanol/air (Koa) model:  4.68E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000217 
       Mackay model           :  0.000481 
       Octanol/air (Koa) model:  0.000374 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  97.3192 E-12 cm3/molecule-sec
      Half-Life =     0.110 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.319 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): 0.000349 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.554E+004
      Log Koc:  4.191 

 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 = 3.471 (BCF = 2959)
       log Kow used: 5.42 (estimated)

 Volatilization from Water:
    Henry LC:  0.000338 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      4.087  hours
    Half-Life from Model Lake :      169.1  hours   (7.044 days)

 Removal In Wastewater Treatment:
    Total removal:              87.49  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.66  percent
    Total to Air:                1.10  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.101           2.38         1000       
   Water     6.34            900          1000       
   Soil      58.8            1.8e+003     1000       
   Sediment  34.7            8.1e+003     0          
     Persistence Time: 1.47e+003 hr

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