ChemSpider 2D Image | cinnamyltrimethylsilane | C12H18Si

cinnamyltrimethylsilane

  • Molecular FormulaC12H18Si
  • Average mass190.357 Da
  • Monoisotopic mass190.117783 Da
  • ChemSpider ID4575921
  • Double-bond stereo - Double-bond stereo


More details:






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

[(1E)-3-(Trimethylsilyl)-1-propen-1-yl]benzene
40595-34-4 [RN]
Benzene, [(1E)-3-(trimethylsilyl)-1-propen-1-yl]- [ACD/Index Name]
cinnamyltrimethylsilane
MFCD00054777 [MDL number]
Silane, trimethyl(3-phenyl-2-propenyl)-
Trimethyl[(2E)-3-phenyl-2-propen-1-yl]silan [German] [ACD/IUPAC Name]
Trimethyl[(2E)-3-phenyl-2-propen-1-yl]silane [ACD/IUPAC Name]
Triméthyl[(2E)-3-phényl-2-propén-1-yl]silane [French] [ACD/IUPAC Name]
TRIMETHYL[(2E)-3-PHENYL-2-PROPENYL]SILANE
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.9±0.1 g/cm3
Boiling Point: 243.4±19.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 46.1±3.0 kJ/mol
Flash Point: 88.2±17.5 °C
Index of Refraction: 1.512
Molar Refractivity: 64.8±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.77
ACD/LogD (pH 5.5): 4.59
ACD/BCF (pH 5.5): 1796.19
ACD/KOC (pH 5.5): 7431.25
ACD/LogD (pH 7.4): 4.59
ACD/BCF (pH 7.4): 1796.19
ACD/KOC (pH 7.4): 7431.25
Polar Surface Area: 0 Å2
Polarizability: 25.7±0.5 10-24cm3
Surface Tension: 26.4±3.0 dyne/cm
Molar Volume: 215.7±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) =  5.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  234.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  2.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0607  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.796
       log Kow used: 5.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.049487 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.30E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.465E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.19  (KowWin est)
  Log Kaw used:  -0.275  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.465
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7850
   Biowin2 (Non-Linear Model)     :   0.8914
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8005  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5780  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2499
   Biowin6 (MITI Non-Linear Model):   0.1389
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2173
 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):  7.69 Pa (0.0577 mm Hg)
  Log Koa (Koawin est  ): 5.465
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.9E-007 
       Octanol/air (Koa) model:  7.16E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.41E-005 
       Mackay model           :  3.12E-005 
       Octanol/air (Koa) model:  5.73E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.7094 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  67.3094 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.150 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.907 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.825000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 2.26E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7169
      Log Koc:  3.855 

 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 = 3.299 (BCF = 1991)
       log Kow used: 5.19 (estimated)

 Volatilization from Water:
    Henry LC:  0.013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1.47  hours
    Half-Life from Model Lake :      131.7  hours   (5.489 days)

 Removal In Wastewater Treatment:
    Total removal:              92.18  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    65.49  percent
    Total to Air:               26.28  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.28            2.08         1000       
   Water     12.1            360          1000       
   Soil      67.1            720          1000       
   Sediment  20.6            3.24e+003    0          
     Persistence Time: 498 hr




                    

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