ChemSpider 2D Image | Allyltrimethylsilane | C6H14Si

Allyltrimethylsilane

  • Molecular FormulaC6H14Si
  • Average mass114.261 Da
  • Monoisotopic mass114.086479 Da
  • ChemSpider ID63007

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

212-104-5 [EINECS]
2-Propenyltrimethylsilane
3-(TRIMETHYLSILYL)PROPENE
762-72-1 [RN]
Allyl(trimethyl)silan [German] [ACD/IUPAC Name]
Allyl(trimethyl)silane [ACD/IUPAC Name]
Allyl(triméthyl)silane [French] [ACD/IUPAC Name]
Allyltrimethylsilane
Silane, allyltrimethyl-
Silane, trimethyl-2-propen-1-yl- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

8B84C337VF [DBID]
MFCD00008635 [DBID]
06073_FLUKA [DBID]
208264_ALDRICH [DBID]
CCRIS 2649 [DBID]
CCRIS 4693 [DBID]
TL8005210 [DBID]
UNII:8B84C337VF [DBID]
UNII-8B84C337VF [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.7±0.1 g/cm3
Boiling Point: 84.9±9.0 °C at 760 mmHg
Vapour Pressure: 79.2±0.1 mmHg at 25°C
Enthalpy of Vaporization: 31.2±3.0 kJ/mol
Flash Point: 7.2±0.0 °C
Index of Refraction: 1.399
Molar Refractivity: 38.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.39
ACD/LogD (pH 5.5): 3.63
ACD/BCF (pH 5.5): 336.70
ACD/KOC (pH 5.5): 2241.86
ACD/LogD (pH 7.4): 3.63
ACD/BCF (pH 7.4): 336.70
ACD/KOC (pH 7.4): 2241.86
Polar Surface Area: 0 Å2
Polarizability: 15.2±0.5 10-24cm3
Surface Tension: 16.5±3.0 dyne/cm
Molar Volume: 158.4±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) =  3.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  69.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -91.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  67.9  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  86 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  95.08
       log Kow used: 3.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.7828 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.90E-001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.074E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.56  (KowWin est)
  Log Kaw used:  1.074  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.486
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6931
   Biowin2 (Non-Linear Model)     :   0.8000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9467  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6829  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4414
   Biowin6 (MITI Non-Linear Model):   0.4502
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4028
 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):  8.71E+003 Pa (65.3 mm Hg)
  Log Koa (Koawin est  ): 2.486
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.45E-010 
       Octanol/air (Koa) model:  7.52E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.24E-008 
       Mackay model           :  2.76E-008 
       Octanol/air (Koa) model:  6.01E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.7762 E-12 cm3/molecule-sec
      Half-Life =     0.385 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.621 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 2E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  178.2
      Log Koc:  2.251 

 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 = 2.045 (BCF = 110.8)
       log Kow used: 3.56 (estimated)

 Volatilization from Water:
    Henry LC:  0.29 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.093  hours
    Half-Life from Model Lake :      101.6  hours   (4.231 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.16  percent
    Total biodegradation:        0.04  percent
    Total sludge adsorption:     7.80  percent
    Total to Air:               91.33  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       8.57            6.59         1000       
   Water     74.9            360          1000       
   Soil      12.8            720          1000       
   Sediment  3.76            3.24e+003    0          
     Persistence Time: 82 hr




                    

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