ChemSpider 2D Image | Danishefsky's diene | C8H16O2Si

Danishefsky's diene

  • Molecular FormulaC8H16O2Si
  • Average mass172.297 Da
  • Monoisotopic mass172.091949 Da
  • ChemSpider ID4518295
  • Double-bond stereo - Double-bond stereo


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Featured data source



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

([(2E)-3-Methoxy-1-methylene-2-propenyl]oxy)(trimethyl)silane
[(3-Methoxy-1-methylene-2-propenyl)oxy]trimethylsilane
{[(3E)-4-Methoxy-1,3-butadien-2-yl]oxy}(trimethyl)silan [German] [ACD/IUPAC Name]
{[(3E)-4-Methoxy-1,3-butadien-2-yl]oxy}(trimethyl)silane [ACD/IUPAC Name]
{[(3E)-4-Méthoxy-1,3-butadién-2-yl]oxy}(triméthyl)silane [French] [ACD/IUPAC Name]
{[(3E)-4-Methoxybuta-1,3-dien-2-yl]oxy}(trimethyl)silane
1-Methoxy-3-(trimethylsiloxy)-1,3-butadiene
1-Methoxy-3-(trimethylsilyloxy)-1,3-butadiene
1-Methoxy-3-(trimethylsilyloxy)butadiene
1-Methoxy-3-trimethylsilyloxy-1,3-butadiene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

212830_ALDRICH [DBID]
65368_FLUKA [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 181.7±0.0 °C at 760 mmHg
Vapour Pressure: 1.1±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.1±3.0 kJ/mol
Flash Point: 45.0±0.0 °C
Index of Refraction: 1.429
Molar Refractivity: 50.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.98
ACD/LogD (pH 5.5): 2.25
ACD/BCF (pH 5.5): 30.38
ACD/KOC (pH 5.5): 400.70
ACD/LogD (pH 7.4): 2.25
ACD/BCF (pH 7.4): 30.38
ACD/KOC (pH 7.4): 400.70
Polar Surface Area: 18 Å2
Polarizability: 20.2±0.5 10-24cm3
Surface Tension: 20.7±3.0 dyne/cm
Molar Volume: 197.6±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) =  2.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  164.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -39.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.99  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  712.6
       log Kow used: 2.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5029e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.26E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.331E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.25  (KowWin est)
  Log Kaw used:  -0.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.538
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3182
   Biowin2 (Non-Linear Model)     :   0.0538
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8097  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5894  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2274
   Biowin6 (MITI Non-Linear Model):   0.0860
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0335
 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):  241 Pa (1.81 mm Hg)
  Log Koa (Koawin est  ): 2.538
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.24E-008 
       Octanol/air (Koa) model:  8.47E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.49E-007 
       Mackay model           :  9.94E-007 
       Octanol/air (Koa) model:  6.78E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 185.8784 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.691 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     4.050000 E-17 cm3/molecule-sec
      Half-Life =     0.283 Days (at 7E11 mol/cm3)
      Half-Life =      6.791 Hrs
   Fraction sorbed to airborne particulates (phi): 7.22E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  98.54
      Log Koc:  1.994 

 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 = 1.036 (BCF = 10.86)
       log Kow used: 2.25 (estimated)

 Volatilization from Water:
    Henry LC:  0.0126 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        1.4  hours
    Half-Life from Model Lake :      125.3  hours   (5.223 days)

 Removal In Wastewater Treatment:
    Total removal:              83.21  percent
    Total biodegradation:        0.03  percent
    Total sludge adsorption:     0.97  percent
    Total to Air:               82.20  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.7             1.15         1000       
   Water     80.6            360          1000       
   Soil      17.3            720          1000       
   Sediment  0.387           3.24e+003    0          
     Persistence Time: 77.2 hr




                    

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