ChemSpider 2D Image | Bis(trimethylsilyl) hexyl(methyl)malonate | C16H34O4Si2

Bis(trimethylsilyl) hexyl(methyl)malonate

  • Molecular FormulaC16H34O4Si2
  • Average mass346.610 Da
  • Monoisotopic mass346.199554 Da
  • ChemSpider ID480469

More details:

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

Bis(trimethylsilyl) hexyl(methyl)malonate [ACD/IUPAC Name]
Bis(trimethylsilyl)-hexyl(methyl)malonat [German] [ACD/IUPAC Name]
Hexyl(méthyl)malonate de bis(triméthylsilyle) [French] [ACD/IUPAC Name]
Octane-2,2-dicarboxylic acid, bis(trimethylsilyl) ester
Propanedioic acid, 2-hexyl-2-methyl-, bis(trimethylsilyl) ester [ACD/Index Name]
Bis(trimethylsilyl) 2-hexyl-2-methylmalonate

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

Density: 0.9±0.1 g/cm3
Boiling Point: 324.7±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.7±3.0 kJ/mol
Flash Point: 124.8±15.9 °C
Index of Refraction: 1.436
Molar Refractivity: 97.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 5.75
ACD/LogD (pH 5.5): 5.65
ACD/BCF (pH 5.5): 11643.20
ACD/KOC (pH 5.5): 28319.37
ACD/LogD (pH 7.4): 5.65
ACD/BCF (pH 7.4): 11643.20
ACD/KOC (pH 7.4): 28319.37
Polar Surface Area: 53 Å2
Polarizability: 38.5±0.5 10-24cm3
Surface Tension: 25.2±3.0 dyne/cm
Molar Volume: 371.1±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) =  6.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  302.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  7.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00169  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.01033
       log Kow used: 6.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.822 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.462E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.79  (KowWin est)
  Log Kaw used:  -1.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.149
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5070
   Biowin2 (Non-Linear Model)     :   0.1427
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5194  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4633  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0011
   Biowin6 (MITI Non-Linear Model):   0.0083
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3225
 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):  0.225 Pa (0.00169 mm Hg)
  Log Koa (Koawin est  ): 8.149
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.33E-005 
       Octanol/air (Koa) model:  3.46E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000481 
       Mackay model           :  0.00106 
       Octanol/air (Koa) model:  0.00276 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.0332 E-12 cm3/molecule-sec
      Half-Life =     1.331 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.978 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000772 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2773
      Log Koc:  3.443 

 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 = 4.528 (BCF = 3.372e+004)
       log Kow used: 6.79 (estimated)

 Volatilization from Water:
    Henry LC:  0.00107 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.919  hours
    Half-Life from Model Lake :      187.9  hours   (7.831 days)

 Removal In Wastewater Treatment:
    Total removal:              93.75  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.83  percent
    Total to Air:                0.14  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.401           31.9         1000       
   Water     2.25            900          1000       
   Soil      30.8            1.8e+003     1000       
   Sediment  66.5            8.1e+003     0          
     Persistence Time: 2.81e+003 hr

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