ChemSpider 2D Image | Dimethyl(2-methyl-2-propanyl){[(2R)-1-phenoxy-3-butyn-2-yl]oxy}silane | C16H24O2Si

Dimethyl(2-methyl-2-propanyl){[(2R)-1-phenoxy-3-butyn-2-yl]oxy}silane

  • Molecular FormulaC16H24O2Si
  • Average mass276.446 Da
  • Monoisotopic mass276.154541 Da
  • ChemSpider ID9077129

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

149862-37-3 [RN]
Benzene, [[(2R)-2-[[(1,1-dimethylethyl)dimethylsilyl]oxy]-3-butyn-1-yl]oxy]- [ACD/Index Name]
Dimethyl(2-methyl-2-propanyl){[(2R)-1-phenoxy-3-butin-2-yl]oxy}silan [German] [ACD/IUPAC Name]
Dimethyl(2-methyl-2-propanyl){[(2R)-1-phenoxy-3-butyn-2-yl]oxy}silane [ACD/IUPAC Name]
Diméthyl(2-méthyl-2-propanyl){[(2R)-1-phénoxy-3-butyn-2-yl]oxy}silane [French] [ACD/IUPAC Name]
Silane, (1,1-dimethylethyl)dimethyl[[(1R)-1-(phenoxymethyl)-2-propynyl]oxy]-

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

Density: 1.0±0.1 g/cm3
Boiling Point: 326.9±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 54.7±3.0 kJ/mol
Flash Point: 122.9±25.5 °C
Index of Refraction: 1.487
Molar Refractivity: 82.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.26
ACD/LogD (pH 5.5): 4.70
ACD/BCF (pH 5.5): 2210.47
ACD/KOC (pH 5.5): 8621.42
ACD/LogD (pH 7.4): 4.70
ACD/BCF (pH 7.4): 2210.47
ACD/KOC (pH 7.4): 8621.42
Polar Surface Area: 18 Å2
Polarizability: 32.8±0.5 10-24cm3
Surface Tension: 29.6±3.0 dyne/cm
Molar Volume: 288.3±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) =  5.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  308.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  80.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000371  (Modified Grain method)
    Subcooled liquid VP: 0.00127 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):  0.7805
       log Kow used: 5.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.459 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.75E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.729E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.07  (KowWin est)
  Log Kaw used:  -2.712  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.782
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6920
   Biowin2 (Non-Linear Model)     :   0.8033
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3400  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3775  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1944
   Biowin6 (MITI Non-Linear Model):   0.0626
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1168
 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):  0.169 Pa (0.00127 mm Hg)
  Log Koa (Koawin est  ): 7.782
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.77E-005 
       Octanol/air (Koa) model:  1.49E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00064 
       Mackay model           :  0.00142 
       Octanol/air (Koa) model:  0.00119 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.8687 E-12 cm3/molecule-sec
      Half-Life =     0.210 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.523 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): 0.00103 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.348E+004
      Log Koc:  4.638 

 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 = 3.207 (BCF = 1609)
       log Kow used: 5.07 (estimated)

 Volatilization from Water:
    Henry LC:  4.75E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      22.19  hours
    Half-Life from Model Lake :      381.5  hours   (15.9 days)

 Removal In Wastewater Treatment:
    Total removal:              79.95  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    78.87  percent
    Total to Air:                0.39  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.19            5.04         1000       
   Water     10              900          1000       
   Soil      63              1.8e+003     1000       
   Sediment  26.7            8.1e+003     0          
     Persistence Time: 1.37e+003 hr

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