ChemSpider 2D Image | MFCD01321221 | C10H12Si

MFCD01321221

  • Molecular FormulaC10H12Si
  • Average mass160.288 Da
  • Monoisotopic mass160.070831 Da
  • ChemSpider ID3295430

More details:

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

(Dimethylphenylsilyl)acetylene
17156-64-8 [RN]
Benzene, (ethynyldimethylsilyl)- [ACD/Index Name]
Ethinyl(dimethyl)phenylsilan [German] [ACD/IUPAC Name]
Ethynyl(dimethyl)phenylsilane [ACD/IUPAC Name]
Éthynyl(diméthyl)phénylsilane [French] [ACD/IUPAC Name]
MFCD01321221
(DIMETHYLPHENYLSILYL)ACETYLENE 98
[dimethyl(phenyl)silyl]acetylene
dimethylphenylsilylacetylene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

399256_ALDRICH [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 180.6±13.0 °C at 760 mmHg
Vapour Pressure: 1.2±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.0±3.0 kJ/mol
Flash Point: 59.0±12.4 °C
Index of Refraction: 1.499
Molar Refractivity: 51.8±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.91
ACD/LogD (pH 5.5): 4.01
ACD/BCF (pH 5.5): 656.17
ACD/KOC (pH 5.5): 3614.28
ACD/LogD (pH 7.4): 4.01
ACD/BCF (pH 7.4): 656.17
ACD/KOC (pH 7.4): 3614.28
Polar Surface Area: 0 Å2
Polarizability: 20.5±0.5 10-24cm3
Surface Tension: 27.4±5.0 dyne/cm
Molar Volume: 176.4±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) =  4.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  197.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  6.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.411  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  24.47
       log Kow used: 4.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  106.28 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.46E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.542E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.03  (KowWin est)
  Log Kaw used:  -0.998  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.028
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7993
   Biowin2 (Non-Linear Model)     :   0.9263
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8670  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6214  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2772
   Biowin6 (MITI Non-Linear Model):   0.1881
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4180
 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):  50.1 Pa (0.376 mm Hg)
  Log Koa (Koawin est  ): 5.028
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.98E-008 
       Octanol/air (Koa) model:  2.62E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.16E-006 
       Mackay model           :  4.79E-006 
       Octanol/air (Koa) model:  2.09E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.2490 E-12 cm3/molecule-sec
      Half-Life =     1.156 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.877 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): 3.47E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2346
      Log Koc:  3.370 

 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 = 2.406 (BCF = 255)
       log Kow used: 4.03 (estimated)

 Volatilization from Water:
    Henry LC:  0.00246 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.593  hours
    Half-Life from Model Lake :      123.5  hours   (5.148 days)

 Removal In Wastewater Treatment:
    Total removal:              61.70  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    25.25  percent
    Total to Air:               36.23  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.6             27.7         1000       
   Water     16              360          1000       
   Soil      78.3            720          1000       
   Sediment  2.17            3.24e+003    0          
     Persistence Time: 402 hr

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