ChemSpider 2D Image | (1E,5E)-1,5-Hexadien-3-yne-1,6-diylbis(trimethylsilane) | C12H22Si2

(1E,5E)-1,5-Hexadien-3-yne-1,6-diylbis(trimethylsilane)

  • Molecular FormulaC12H22Si2
  • Average mass222.474 Da
  • Monoisotopic mass222.126007 Da
  • ChemSpider ID9217489

  • Double-bond stereo - Double-bond stereo

More details:

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

(1E,5E)-1,5-Hexadien-3-in-1,6-diylbis(trimethylsilan) [German] [ACD/IUPAC Name]
(1E,5E)-1,5-Hexadien-3-yne-1,6-diylbis(trimethylsilane) [ACD/IUPAC Name]
(1E,5E)-1,5-Hexadién-3-yne-1,6-diylbis(triméthylsilane) [French] [ACD/IUPAC Name]
Silane, 1,1'-[(1E,5E)-1,5-hexadien-3-yne-1,6-diyl]bis[1,1,1-trimethyl- [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: 208.0±25.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.6±3.0 kJ/mol
Flash Point: 59.7±16.2 °C
Index of Refraction: 1.457
Molar Refractivity: 73.2±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.72
ACD/LogD (pH 5.5): 5.62
ACD/BCF (pH 5.5): 11036.37
ACD/KOC (pH 5.5): 27254.88
ACD/LogD (pH 7.4): 5.62
ACD/BCF (pH 7.4): 11036.37
ACD/KOC (pH 7.4): 27254.88
Polar Surface Area: 0 Å2
Polarizability: 29.0±0.5 10-24cm3
Surface Tension: 21.8±3.0 dyne/cm
Molar Volume: 268.6±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) =  5.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  223.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  31.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0878  (Modified Grain method)
    Subcooled liquid VP: 0.1 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.2968
       log Kow used: 5.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00074923 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.02E-001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.660E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.91  (KowWin est)
  Log Kaw used:  0.917  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.993
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6416
   Biowin2 (Non-Linear Model)     :   0.4624
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7075  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5268  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0775
   Biowin6 (MITI Non-Linear Model):   0.0249
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0646
 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):  13.3 Pa (0.1 mm Hg)
  Log Koa (Koawin est  ): 4.993
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.25E-007 
       Octanol/air (Koa) model:  2.42E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.13E-006 
       Mackay model           :  1.8E-005 
       Octanol/air (Koa) model:  1.93E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 167.0451 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 186.8051 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.768 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.687 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.178000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     0.353000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     6.438 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     3.246 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 1.31E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8393
      Log Koc:  3.924 

 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 = 3.854 (BCF = 7151)
       log Kow used: 5.91 (estimated)

 Volatilization from Water:
    Henry LC:  0.202 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.526  hours
    Half-Life from Model Lake :      141.7  hours   (5.905 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              98.45  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    64.24  percent
    Total to Air:               33.94  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0669          1.52         1000       
   Water     4.22            900          1000       
   Soil      41.1            1.8e+003     1000       
   Sediment  54.6            8.1e+003     0          
     Persistence Time: 1.66e+003 hr

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