ChemSpider 2D Image | Triisopropyl{3-[(2S)-2-oxiranyl]-1-propyn-1-yl}silane | C14H26OSi

Triisopropyl{3-[(2S)-2-oxiranyl]-1-propyn-1-yl}silane

  • Molecular FormulaC14H26OSi
  • Average mass238.441 Da
  • Monoisotopic mass238.175293 Da
  • ChemSpider ID9543336

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

Silane, tris(1-methylethyl)[3-[(2S)-oxiranyl]-1-propyn-1-yl]- [ACD/Index Name]
Triisopropyl{3-[(2S)-2-oxiranyl]-1-propin-1-yl}silan [German] [ACD/IUPAC Name]
Triisopropyl{3-[(2S)-2-oxiranyl]-1-propyn-1-yl}silane [ACD/IUPAC Name]
Triisopropyl{3-[(2S)-2-oxiranyl]-1-propyn-1-yl}silane [French] [ACD/IUPAC 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: 268.9±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.7±3.0 kJ/mol
Flash Point: 95.7±20.2 °C
Index of Refraction: 1.459
Molar Refractivity: 73.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.39
ACD/LogD (pH 5.5): 4.66
ACD/BCF (pH 5.5): 2044.30
ACD/KOC (pH 5.5): 8152.38
ACD/LogD (pH 7.4): 4.66
ACD/BCF (pH 7.4): 2044.30
ACD/KOC (pH 7.4): 8152.38
Polar Surface Area: 13 Å2
Polarizability: 29.0±0.5 10-24cm3
Surface Tension: 28.3±3.0 dyne/cm
Molar Volume: 267.1±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) =  5.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  249.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  50.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0163  (Modified Grain method)
    Subcooled liquid VP: 0.0279 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):  0.8974
       log Kow used: 5.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.10985 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Epoxides
       Propargyl Alc-hindered

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.17E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.699E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.25  (KowWin est)
  Log Kaw used:  -1.887  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.137
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2867
   Biowin2 (Non-Linear Model)     :   0.0217
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6636  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4940  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0637
   Biowin6 (MITI Non-Linear Model):   0.0161
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4507
 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):  3.72 Pa (0.0279 mm Hg)
  Log Koa (Koawin est  ): 7.137
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.06E-007 
       Octanol/air (Koa) model:  3.37E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.91E-005 
       Mackay model           :  6.45E-005 
       Octanol/air (Koa) model:  0.000269 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.0527 E-12 cm3/molecule-sec
      Half-Life =     0.297 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.560 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): 4.68E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1988
      Log Koc:  3.298 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  6.210E-004  L/mol-sec
  Ka Half-Life at pH 7:     353.665  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.343 (BCF = 2205)
       log Kow used: 5.25 (estimated)

 Volatilization from Water:
    Henry LC:  0.000317 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      4.428  hours
    Half-Life from Model Lake :      177.8  hours   (7.408 days)

 Removal In Wastewater Treatment:
    Total removal:              84.67  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    82.48  percent
    Total to Air:                1.48  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.316           7.12         1000       
   Water     7.24            900          1000       
   Soil      64.3            1.8e+003     1000       
   Sediment  28.1            8.1e+003     0          
     Persistence Time: 1.34e+003 hr

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