ChemSpider 2D Image | Brassard's Diene | C9H18O3Si

Brassard's Diene

  • Molecular FormulaC9H18O3Si
  • Average mass202.323 Da
  • Monoisotopic mass202.102524 Da
  • ChemSpider ID9042673
  • Double-bond stereo - Double-bond stereo


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

(1E)-1,3-dimethoxy-1-trimethylsiloxy-1,3-butadiene
{[(1E)-1,3-Dimethoxy-1,3-butadien-1-yl]oxy}(trimethyl)silan [German] [ACD/IUPAC Name]
{[(1E)-1,3-Dimethoxy-1,3-butadien-1-yl]oxy}(trimethyl)silane [ACD/IUPAC Name]
{[(1E)-1,3-Diméthoxy-1,3-butadién-1-yl]oxy}(triméthyl)silane [French] [ACD/IUPAC Name]
1,3-DIMETHOXY-1-TRIMETHYLSILOXY-1,3-BUTADIENE, (1E)-
74272-66-5 [RN]
90857-62-8 [RN]
Brassard's Diene
Silane, [[(1E)-1,3-dimethoxy-1,3-butadien-1-yl]oxy]trimethyl- [ACD/Index Name]
[(1E)-1,3-dimethoxybuta-1,3-dienoxy]-trimethylsilane
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

GQ338162D6 [DBID]
UNII:GQ338162D6 [DBID]
UNII-GQ338162D6 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 233.8±30.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.1±3.0 kJ/mol
Flash Point: 73.8±25.0 °C
Index of Refraction: 1.432
Molar Refractivity: 57.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.96
ACD/LogD (pH 5.5): 2.07
ACD/BCF (pH 5.5): 22.21
ACD/KOC (pH 5.5): 320.26
ACD/LogD (pH 7.4): 2.07
ACD/BCF (pH 7.4): 22.21
ACD/KOC (pH 7.4): 320.26
Polar Surface Area: 28 Å2
Polarizability: 22.7±0.5 10-24cm3
Surface Tension: 22.0±3.0 dyne/cm
Molar Volume: 220.2±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) =  1.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  201.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -19.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.337  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2041
       log Kow used: 1.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 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 :   1.17E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.396E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.54  (KowWin est)
  Log Kaw used:  -1.320  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.860
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0435
   Biowin2 (Non-Linear Model)     :   0.0012
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7347  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5363  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1338
   Biowin6 (MITI Non-Linear Model):   0.0340
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2968
 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):  41.1 Pa (0.308 mm Hg)
  Log Koa (Koawin est  ): 2.860
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.31E-008 
       Octanol/air (Koa) model:  1.78E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.64E-006 
       Mackay model           :  5.84E-006 
       Octanol/air (Koa) model:  1.42E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 323.2080 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.827 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.250000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.358 Hrs
   Fraction sorbed to airborne particulates (phi): 4.24E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  16.78
      Log Koc:  1.225 

 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 = 0.490 (BCF = 3.087)
       log Kow used: 1.54 (estimated)

 Volatilization from Water:
    Henry LC:  0.00117 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.163  hours
    Half-Life from Model Lake :      142.9  hours   (5.953 days)

 Removal In Wastewater Treatment:
    Total removal:              33.88  percent
    Total biodegradation:        0.07  percent
    Total sludge adsorption:     1.38  percent
    Total to Air:               32.43  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.446           0.501        1000       
   Water     68.6            900          1000       
   Soil      30.8            1.8e+003     1000       
   Sediment  0.177           8.1e+003     0          
     Persistence Time: 133 hr




                    

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