ChemSpider 2D Image | {[(2E,4S,5S,6E,8E)-5,7-Dimethyl-2,6,8-decatrien-4-yl]oxy}(dimethyl)(2-methyl-2-propanyl)silane | C18H34OSi

{[(2E,4S,5S,6E,8E)-5,7-Dimethyl-2,6,8-decatrien-4-yl]oxy}(dimethyl)(2-methyl-2-propanyl)silane

  • Molecular FormulaC18H34OSi
  • Average mass294.547 Da
  • Monoisotopic mass294.237885 Da
  • ChemSpider ID8147302

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres

More details:

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

{[(2E,4S,5S,6E,8E)-5,7-Dimethyl-2,6,8-decatrien-4-yl]oxy}(dimethyl)(2-methyl-2-propanyl)silan [German] [ACD/IUPAC Name]
{[(2E,4S,5S,6E,8E)-5,7-Dimethyl-2,6,8-decatrien-4-yl]oxy}(dimethyl)(2-methyl-2-propanyl)silane [ACD/IUPAC Name]
{[(2E,4S,5S,6E,8E)-5,7-Diméthyl-2,6,8-décatrién-4-yl]oxy}(diméthyl)(2-méthyl-2-propanyl)silane [French] [ACD/IUPAC Name]
Silane, (1,1-dimethylethyl)[[(1S,2S,3E,5E)-2,4-dimethyl-1-[(1E)-1-propen-1-yl]-3,5-heptadien-1-yl]oxy]dimethyl- [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: 334.3±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.4±3.0 kJ/mol
Flash Point: 156.9±9.5 °C
Index of Refraction: 1.461
Molar Refractivity: 95.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 7.04
ACD/LogD (pH 5.5): 5.20
ACD/BCF (pH 5.5): 5311.11
ACD/KOC (pH 5.5): 16146.57
ACD/LogD (pH 7.4): 5.20
ACD/BCF (pH 7.4): 5311.11
ACD/KOC (pH 7.4): 16146.57
Polar Surface Area: 9 Å2
Polarizability: 38.0±0.5 10-24cm3
Surface Tension: 24.2±3.0 dyne/cm
Molar Volume: 349.2±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) =  7.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  299.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  27.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00192  (Modified Grain method)
    Subcooled liquid VP: 0.002 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):  0.00251
       log Kow used: 7.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9034 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Silanes (alkoxy)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.59E-001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.965E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.87  (KowWin est)
  Log Kaw used:  1.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.511
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4234
   Biowin2 (Non-Linear Model)     :   0.0523
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3361  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2693  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1632
   Biowin6 (MITI Non-Linear Model):   0.0042
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9136
 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):  0.267 Pa (0.002 mm Hg)
  Log Koa (Koawin est  ): 6.511
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.13E-005 
       Octanol/air (Koa) model:  7.96E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000406 
       Mackay model           :  0.000899 
       Octanol/air (Koa) model:  6.37E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 264.7183 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 272.3183 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   29.092 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   28.280 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   113.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =   120.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    14.604 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.752 Min (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000653 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.716E+005
      Log Koc:  5.434 

 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 = 3.618 (BCF = 4149)
       log Kow used: 7.87 (estimated)

 Volatilization from Water:
    Henry LC:  0.559 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.753  hours
    Half-Life from Model Lake :        163  hours   (6.793 days)

 Removal In Wastewater Treatment:
    Total removal:              94.75  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    89.14  percent
    Total to Air:                4.91  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00311         0.195        1000       
   Water     1.94            900          1000       
   Soil      28.1            1.8e+003     1000       
   Sediment  70              8.1e+003     0          
     Persistence Time: 3.06e+003 hr

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