ChemSpider 2D Image | {3-[(2R,4R,5R)-5-Ethynyl-4-methyltetrahydro-2-furanyl]propoxy}(triisopropyl)silane | C19H36O2Si

{3-[(2R,4R,5R)-5-Ethynyl-4-methyltetrahydro-2-furanyl]propoxy}(triisopropyl)silane

  • Molecular FormulaC19H36O2Si
  • Average mass324.573 Da
  • Monoisotopic mass324.248444 Da
  • ChemSpider ID17268529

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

{3-[(2R,4R,5R)-5-Ethinyl-4-methyltetrahydro-2-furanyl]propoxy}(triisopropyl)silan [German] [ACD/IUPAC Name]
{3-[(2R,4R,5R)-5-Ethynyl-4-methyltetrahydro-2-furanyl]propoxy}(triisopropyl)silane [ACD/IUPAC Name]
{3-[(2R,4R,5R)-5-Éthynyl-4-méthyltétrahydro-2-furanyl]propoxy}(triisopropyl)silane [French] [ACD/IUPAC Name]
Silane, [3-[(2R,4R,5R)-5-ethynyltetrahydro-4-methyl-2-furanyl]propoxy]tris(1-methylethyl)- [ACD/Index Name]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 350.8±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.2±3.0 kJ/mol
Flash Point: 140.2±26.3 °C
Index of Refraction: 1.458
Molar Refractivity: 97.9±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.56
ACD/LogD (pH 5.5): 5.53
ACD/BCF (pH 5.5): 9437.87
ACD/KOC (pH 5.5): 24367.14
ACD/LogD (pH 7.4): 5.53
ACD/BCF (pH 7.4): 9437.87
ACD/KOC (pH 7.4): 24367.14
Polar Surface Area: 18 Å2
Polarizability: 38.8±0.5 10-24cm3
Surface Tension: 28.6±5.0 dyne/cm
Molar Volume: 358.8±5.0 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) =  6.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  328.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  85.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00011  (Modified Grain method)
    Subcooled liquid VP: 0.000414 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):  0.01929
       log Kow used: 6.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.4097 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.88E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.435E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.63  (KowWin est)
  Log Kaw used:  -2.551  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.181
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2457
   Biowin2 (Non-Linear Model)     :   0.0065
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4732  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3697  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1959
   Biowin6 (MITI Non-Linear Model):   0.0025
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3994
 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):  0.0552 Pa (0.000414 mm Hg)
  Log Koa (Koawin est  ): 9.181
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.43E-005 
       Octanol/air (Koa) model:  0.000372 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00196 
       Mackay model           :  0.00433 
       Octanol/air (Koa) model:  0.0289 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.5715 E-12 cm3/molecule-sec
      Half-Life =     0.212 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.538 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.00314 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.453E+004
      Log Koc:  4.810 

 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 = 4.402 (BCF = 2.526e+004)
       log Kow used: 6.63 (estimated)

 Volatilization from Water:
    Henry LC:  6.88E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      17.17  hours
    Half-Life from Model Lake :      338.4  hours   (14.1 days)

 Removal In Wastewater Treatment:
    Total removal:              93.59  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.80  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0822          5.07         1000       
   Water     2.46            900          1000       
   Soil      30.5            1.8e+003     1000       
   Sediment  67              8.1e+003     0          
     Persistence Time: 2.84e+003 hr

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