ChemSpider 2D Image | [(2E)-4-Cyclohexyl-2,4-pentadien-1-yl](trimethyl)silane | C14H26Si

[(2E)-4-Cyclohexyl-2,4-pentadien-1-yl](trimethyl)silane

  • Molecular FormulaC14H26Si
  • Average mass222.442 Da
  • Monoisotopic mass222.180374 Da
  • ChemSpider ID9404846

  • Double-bond stereo - Double-bond stereo

More details:

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

[(2E)-4-Cyclohexyl-2,4-pentadien-1-yl](trimethyl)silan [German] [ACD/IUPAC Name]
[(2E)-4-Cyclohexyl-2,4-pentadien-1-yl](trimethyl)silane [ACD/IUPAC Name]
[(2E)-4-Cyclohexyl-2,4-pentadién-1-yl](triméthyl)silane [French] [ACD/IUPAC Name]
Cyclohexane, [(2E)-1-methylene-4-(trimethylsilyl)-2-buten-1-yl]- [ACD/Index Name]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 280.6±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 49.8±3.0 kJ/mol
Flash Point: 108.4±17.5 °C
Index of Refraction: 1.465
Molar Refractivity: 73.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.55
ACD/LogD (pH 5.5): 5.72
ACD/BCF (pH 5.5): 13136.95
ACD/KOC (pH 5.5): 30874.96
ACD/LogD (pH 7.4): 5.72
ACD/BCF (pH 7.4): 13136.95
ACD/KOC (pH 7.4): 30874.96
Polar Surface Area: 0 Å2
Polarizability: 28.9±0.5 10-24cm3
Surface Tension: 25.4±3.0 dyne/cm
Molar Volume: 263.9±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) =  7.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  249.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  0.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0273  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.02624
       log Kow used: 7.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0090205 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E+000  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.045E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.15  (KowWin est)
  Log Kaw used:  1.629  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.521
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6416
   Biowin2 (Non-Linear Model)     :   0.4626
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7076  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5268  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2368
   Biowin6 (MITI Non-Linear Model):   0.0961
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2314
 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):  3.56 Pa (0.0267 mm Hg)
  Log Koa (Koawin est  ): 5.521
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.43E-007 
       Octanol/air (Koa) model:  8.15E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.04E-005 
       Mackay model           :  6.74E-005 
       Octanol/air (Koa) model:  6.52E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 153.4765 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.836 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    18.000000 E-17 cm3/molecule-sec
      Half-Life =     0.064 Days (at 7E11 mol/cm3)
      Half-Life =      1.528 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 4.89E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.186E+004
      Log Koc:  4.340 

 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 = 4.607 (BCF = 4.042e+004)
       log Kow used: 7.15 (estimated)

 Volatilization from Water:
    Henry LC:  1.04 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.523  hours
    Half-Life from Model Lake :      141.7  hours   (5.903 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              97.42  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    73.90  percent
    Total to Air:               23.09  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0148          0.799        1000       
   Water     2.1             900          1000       
   Soil      27.9            1.8e+003     1000       
   Sediment  70              8.1e+003     0          
     Persistence Time: 2.87e+003 hr

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