ChemSpider 2D Image | MFCD00075407 | C9H18Si

MFCD00075407

  • Molecular FormulaC9H18Si
  • Average mass154.325 Da
  • Monoisotopic mass154.117783 Da
  • ChemSpider ID510193

More details:

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

1-Hexin-1-yl(trimethyl)silan [German] [ACD/IUPAC Name]
1-Hexyn-1-yl(trimethyl)silane [ACD/IUPAC Name]
1-Hexyn-1-yl(triméthyl)silane [French] [ACD/IUPAC Name]
1-Hexyn-1-yltrimethylsilane
1-Trimethylsilyl-1-hexyne
3844-94-8 [RN]
Butyl(trimethylsilyl)acetylene
Hex-1-yn-1-yl(trimethyl)silane
MFCD00075407
Silane, 1-hexyn-1-yltrimethyl- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1421652 [DBID]
348007_ALDRICH [DBID]
CCRIS 4693 [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: 153.6±9.0 °C at 760 mmHg
Vapour Pressure: 4.2±0.3 mmHg at 25°C
Enthalpy of Vaporization: 37.4±3.0 kJ/mol
Flash Point: 37.2±0.0 °C
Index of Refraction: 1.428
Molar Refractivity: 50.5±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.30
ACD/LogD (pH 5.5): 4.19
ACD/BCF (pH 5.5): 898.55
ACD/KOC (pH 5.5): 4526.33
ACD/LogD (pH 7.4): 4.19
ACD/BCF (pH 7.4): 898.55
ACD/KOC (pH 7.4): 4526.33
Polar Surface Area: 0 Å2
Polarizability: 20.0±0.5 10-24cm3
Surface Tension: 22.6±3.0 dyne/cm
Molar Volume: 196.1±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) =  4.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  158.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  5.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.74  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  11.3
       log Kow used: 4.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.38964 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.26E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.924E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.46  (KowWin est)
  Log Kaw used:  0.408  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.052
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7825
   Biowin2 (Non-Linear Model)     :   0.9347
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1565  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8941  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4029
   Biowin6 (MITI Non-Linear Model):   0.3628
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2780
 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):  333 Pa (2.5 mm Hg)
  Log Koa (Koawin est  ): 4.052
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9E-009 
       Octanol/air (Koa) model:  2.77E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.25E-007 
       Mackay model           :  7.2E-007 
       Octanol/air (Koa) model:  2.21E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.3268 E-12 cm3/molecule-sec
      Half-Life =     0.341 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.097 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): 5.23E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1118
      Log Koc:  3.049 

 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 = 2.733 (BCF = 541)
       log Kow used: 4.46 (estimated)

 Volatilization from Water:
    Henry LC:  0.0626 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.279  hours
    Half-Life from Model Lake :      118.1  hours   (4.922 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              97.08  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:    33.37  percent
    Total to Air:               63.58  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.53            8.19         1000       
   Water     22.8            360          1000       
   Soil      66.7            720          1000       
   Sediment  7.97            3.24e+003    0          
     Persistence Time: 269 hr

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