ChemSpider 2D Image | TMS-acetylene | C5H10Si

TMS-acetylene

  • Molecular FormulaC5H10Si
  • Average mass98.218 Da
  • Monoisotopic mass98.055176 Da
  • ChemSpider ID59499

More details:

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

(Trimethylsilyl)acetylene
1066-54-2 [RN]
Ethinyl(trimethyl)silan [German] [ACD/IUPAC Name]
Ethyne, 1-trimethylsilyl-
Ethynyl(trimethyl)silane [ACD/IUPAC Name]
Éthynyl(triméthyl)silane [French] [ACD/IUPAC Name]
Ethynyltrimethylsilane
Ethynyl-trimethyl-silane
Silane, ethynyltrimethyl- [ACD/Index Name]
TMS-acetylene
More...

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

MFCD00008569 [DBID]
02470_FLUKA [DBID]
218170_ALDRICH [DBID]
73314_FLUKA [DBID]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 53.0±0.0 °C at 760 mmHg
Vapour Pressure: 272.9±0.1 mmHg at 25°C
Enthalpy of Vaporization: 28.4±3.0 kJ/mol
Flash Point: -16.7±11.3 °C
Index of Refraction: 1.401
Molar Refractivity: 31.8±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.16
ACD/LogD (pH 5.5): 3.04
ACD/BCF (pH 5.5): 120.95
ACD/KOC (pH 5.5): 1077.33
ACD/LogD (pH 7.4): 3.04
ACD/BCF (pH 7.4): 120.95
ACD/KOC (pH 7.4): 1077.33
Polar Surface Area: 0 Å2
Polarizability: 12.6±0.5 10-24cm3
Surface Tension: 18.1±3.0 dyne/cm
Molar Volume: 130.6±3.0 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) =  2.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  54.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -77.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  245  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  979.5
       log Kow used: 2.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21.22 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.00E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.233E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.44  (KowWin est)
  Log Kaw used:  0.214  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.226
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7008
   Biowin2 (Non-Linear Model)     :   0.8340
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9821  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7060  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4212
   Biowin6 (MITI Non-Linear Model):   0.4374
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5974
 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):  3.24E+004 Pa (243 mm Hg)
  Log Koa (Koawin est  ): 2.226
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.26E-011 
       Octanol/air (Koa) model:  4.13E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.34E-009 
       Mackay model           :  7.41E-009 
       Octanol/air (Koa) model:  3.3E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.4488 E-12 cm3/molecule-sec
      Half-Life =     1.436 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.231 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 5.38E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  96.63
      Log Koc:  1.985 

 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 = 1.177 (BCF = 15.04)
       log Kow used: 2.44 (estimated)

 Volatilization from Water:
    Henry LC:  0.04 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.026  hours
    Half-Life from Model Lake :      94.29  hours   (3.929 days)

 Removal In Wastewater Treatment:
    Total removal:              93.97  percent
    Total biodegradation:        0.02  percent
    Total sludge adsorption:     1.01  percent
    Total to Air:               92.94  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       28.1            34.3         1000       
   Water     64.5            360          1000       
   Soil      6.99            720          1000       
   Sediment  0.409           3.24e+003    0          
     Persistence Time: 95.7 hr

Click to predict properties on the Chemicalize site


Advertisement