ChemSpider 2D Image | (5R)-5-{[Dimethyl(2-methyl-2-propanyl)silyl]oxy}-2-methylenecyclohexyl acetate | C15H28O3Si

(5R)-5-{[Dimethyl(2-methyl-2-propanyl)silyl]oxy}-2-methylenecyclohexyl acetate

  • Molecular FormulaC15H28O3Si
  • Average mass284.466 Da
  • Monoisotopic mass284.180786 Da
  • ChemSpider ID9510058

  • defined stereocentres - 1 of 2 defined stereocentres

More details:

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

(5R)-5-{[Dimethyl(2-methyl-2-propanyl)silyl]oxy}-2-methylencyclohexyl-acetat [German] [ACD/IUPAC Name]
(5R)-5-{[Dimethyl(2-methyl-2-propanyl)silyl]oxy}-2-methylenecyclohexyl acetate [ACD/IUPAC Name]
Acétate de (5R)-5-{[diméthyl(2-méthyl-2-propanyl)silyl]oxy}-2-méthylènecyclohexyle [French] [ACD/IUPAC Name]
Cyclohexanol, 5-[[(1,1-dimethylethyl)dimethylsilyl]oxy]-2-methylene-, acetate, (5R)- [ACD/Index Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 301.7±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.2±3.0 kJ/mol
Flash Point: 113.3±23.4 °C
Index of Refraction: 1.456
Molar Refractivity: 81.3±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.44
ACD/LogD (pH 5.5): 3.93
ACD/BCF (pH 5.5): 571.39
ACD/KOC (pH 5.5): 3273.51
ACD/LogD (pH 7.4): 3.93
ACD/BCF (pH 7.4): 571.39
ACD/KOC (pH 7.4): 3273.51
Polar Surface Area: 36 Å2
Polarizability: 32.2±0.5 10-24cm3
Surface Tension: 27.5±5.0 dyne/cm
Molar Volume: 299.0±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) =  5.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  295.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  68.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000984  (Modified Grain method)
    Subcooled liquid VP: 0.0025 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):  0.4064
       log Kow used: 5.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  143.09 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 :   1.91E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.063E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.35  (KowWin est)
  Log Kaw used:  -2.107  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.457
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6024
   Biowin2 (Non-Linear Model)     :   0.7901
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4986  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5128  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3761
   Biowin6 (MITI Non-Linear Model):   0.0982
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2319
 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):  0.333 Pa (0.0025 mm Hg)
  Log Koa (Koawin est  ): 7.457
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9E-006 
       Octanol/air (Koa) model:  7.03E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000325 
       Mackay model           :  0.000719 
       Octanol/air (Koa) model:  0.000562 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  77.9397 E-12 cm3/molecule-sec
      Half-Life =     0.137 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.647 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): 0.000522 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7052
      Log Koc:  3.848 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.069E-002  L/mol-sec
  Kb Half-Life at pH 8:     261.386  days   
  Kb Half-Life at pH 7:       7.156  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.421 (BCF = 2634)
       log Kow used: 5.35 (estimated)

 Volatilization from Water:
    Henry LC:  0.000191 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      6.891  hours
    Half-Life from Model Lake :      216.6  hours   (9.025 days)

 Removal In Wastewater Treatment:
    Total removal:              86.30  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    84.80  percent
    Total to Air:                0.78  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.118           2.88         1000       
   Water     7.07            900          1000       
   Soil      59.1            1.8e+003     1000       
   Sediment  33.7            8.1e+003     0          
     Persistence Time: 1.46e+003 hr

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