ChemSpider 2D Image | [(2R)-6-Hepten-2-yloxy](dimethyl)(2-methyl-2-propanyl)silane | C13H28OSi

[(2R)-6-Hepten-2-yloxy](dimethyl)(2-methyl-2-propanyl)silane

  • Molecular FormulaC13H28OSi
  • Average mass228.446 Da
  • Monoisotopic mass228.190948 Da
  • ChemSpider ID9416701

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

[(2R)-6-Hepten-2-yloxy](dimethyl)(2-methyl-2-propanyl)silan [German] [ACD/IUPAC Name]
[(2R)-6-Hepten-2-yloxy](dimethyl)(2-methyl-2-propanyl)silane [ACD/IUPAC Name]
[(2R)-6-Heptén-2-yloxy](diméthyl)(2-méthyl-2-propanyl)silane [French] [ACD/IUPAC Name]
Silane, (1,1-dimethylethyl)dimethyl[[(1R)-1-methyl-5-hexen-1-yl]oxy]- [ACD/Index Name]
393109-07-4 [RN]
tert-butyl[(2R)-hept-6-en-2-yloxy]dimethylsilane

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

Density: 0.8±0.1 g/cm3
Boiling Point: 244.1±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 46.2±3.0 kJ/mol
Flash Point: 96.6±11.7 °C
Index of Refraction: 1.429
Molar Refractivity: 72.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.41
ACD/LogD (pH 5.5): 4.38
ACD/BCF (pH 5.5): 1257.43
ACD/KOC (pH 5.5): 5757.17
ACD/LogD (pH 7.4): 4.38
ACD/BCF (pH 7.4): 1257.43
ACD/KOC (pH 7.4): 5757.17
Polar Surface Area: 9 Å2
Polarizability: 28.7±0.5 10-24cm3
Surface Tension: 22.2±3.0 dyne/cm
Molar Volume: 280.7±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) =  5.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  212.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -5.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.194  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.2621
       log Kow used: 5.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24.807 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.54E-001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.225E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.94  (KowWin est)
  Log Kaw used:  0.799  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.141
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4549
   Biowin2 (Non-Linear Model)     :   0.1236
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4822  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3647  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2187
   Biowin6 (MITI Non-Linear Model):   0.0928
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2840
 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):  23.9 Pa (0.179 mm Hg)
  Log Koa (Koawin est  ): 5.141
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.26E-007 
       Octanol/air (Koa) model:  3.4E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.54E-006 
       Mackay model           :  1.01E-005 
       Octanol/air (Koa) model:  2.72E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.7991 E-12 cm3/molecule-sec
      Half-Life =     0.234 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.802 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 7.3E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.543E+004
      Log Koc:  4.188 

 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 = 3.874 (BCF = 7485)
       log Kow used: 5.94 (estimated)

 Volatilization from Water:
    Henry LC:  0.154 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.548  hours
    Half-Life from Model Lake :      143.6  hours   (5.984 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              98.02  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    66.22  percent
    Total to Air:               31.49  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.174           4.5          1000       
   Water     4.01            900          1000       
   Soil      41.7            1.8e+003     1000       
   Sediment  54.1            8.1e+003     0          
     Persistence Time: 1.74e+003 hr

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