ChemSpider 2D Image | Trimethyl[1-(phenylsulfanyl)propadienyl]silane | C12H16SSi

Trimethyl[1-(phenylsulfanyl)propadienyl]silane

  • Molecular FormulaC12H16SSi
  • Average mass220.406 Da
  • Monoisotopic mass220.074203 Da
  • ChemSpider ID9075415

More details:

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

Benzene, [[1-(trimethylsilyl)-1,2-propadienyl]thio]- [ACD/Index Name]
Trimethyl[1-(phenylsulfanyl)propadienyl]silan [German] [ACD/IUPAC Name]
Trimethyl[1-(phenylsulfanyl)propadienyl]silane [ACD/IUPAC Name]
Triméthyl[1-(phénylsulfanyl)propadiényl]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: 285.0±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 50.3±3.0 kJ/mol
Flash Point: 126.2±22.6 °C
Index of Refraction: 1.520
Molar Refractivity: 70.9±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.40
ACD/LogD (pH 5.5): 4.22
ACD/BCF (pH 5.5): 953.91
ACD/KOC (pH 5.5): 4724.24
ACD/LogD (pH 7.4): 4.22
ACD/BCF (pH 7.4): 953.91
ACD/KOC (pH 7.4): 4724.24
Polar Surface Area: 25 Å2
Polarizability: 28.1±0.5 10-24cm3
Surface Tension: 21.6±5.0 dyne/cm
Molar Volume: 233.2±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) =  5.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  274.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  28.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00697  (Modified Grain method)
    Subcooled liquid VP: 0.00755 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):  1.072
       log Kow used: 5.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.02468 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.59E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.886E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.27  (KowWin est)
  Log Kaw used:  -1.187  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.457
      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)    :   0.1111
   Biowin6 (MITI Non-Linear Model):   0.0422
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1914
 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):  1.01 Pa (0.00755 mm Hg)
  Log Koa (Koawin est  ): 6.457
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.98E-006 
       Octanol/air (Koa) model:  7.03E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000108 
       Mackay model           :  0.000238 
       Octanol/air (Koa) model:  5.62E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  70.0195 E-12 cm3/molecule-sec
      Half-Life =     0.153 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.833 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.015000 E-17 cm3/molecule-sec
      Half-Life =    76.400 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.000173 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5289
      Log Koc:  3.723 

 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 = 3.361 (BCF = 2298)
       log Kow used: 5.27 (estimated)

 Volatilization from Water:
    Henry LC:  0.00159 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.062  hours
    Half-Life from Model Lake :        147  hours   (6.124 days)

 Removal In Wastewater Treatment:
    Total removal:              86.40  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    80.16  percent
    Total to Air:                5.59  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.195           3.66         1000       
   Water     6.38            900          1000       
   Soil      67.6            1.8e+003     1000       
   Sediment  25.8            8.1e+003     0          
     Persistence Time: 1.27e+003 hr

Click to predict properties on the Chemicalize site


Advertisement