ChemSpider 2D Image | Ethyl [(1S,2S,3R,4S)-4-{[dimethyl(2-methyl-2-propanyl)silyl]oxy}-2-({[dimethyl(2-methyl-2-propanyl)silyl]oxy}methyl)-3-methylcyclopentyl]acetate | C23H48O4Si2

Ethyl [(1S,2S,3R,4S)-4-{[dimethyl(2-methyl-2-propanyl)silyl]oxy}-2-({[dimethyl(2-methyl-2-propanyl)silyl]oxy}methyl)-3-methylcyclopentyl]acetate

  • Molecular FormulaC23H48O4Si2
  • Average mass444.796 Da
  • Monoisotopic mass444.309113 Da
  • ChemSpider ID8846337
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

[(1S,2S,3R,4S)-4-{[Diméthyl(2-méthyl-2-propanyl)silyl]oxy}-2-({[diméthyl(2-méthyl-2-propanyl)silyl]oxy}méthyl)-3-méthylcyclopentyl]acétate d'éthyle [French] [ACD/IUPAC Name]
Cyclopentaneacetic acid, 4-[[(1,1-dimethylethyl)dimethylsilyl]oxy]-2-[[[(1,1-dimethylethyl)dimethylsilyl]oxy]methyl]-3-methyl-, ethyl ester, (1S,2S,3R,4S)- [ACD/Index Name]
Ethyl [(1S,2S,3R,4S)-4-{[dimethyl(2-methyl-2-propanyl)silyl]oxy}-2-({[dimethyl(2-methyl-2-propanyl)silyl]oxy}methyl)-3-methylcyclopentyl]acetate [ACD/IUPAC Name]
Ethyl-[(1S,2S,3R,4S)-4-{[dimethyl(2-methyl-2-propanyl)silyl]oxy}-2-({[dimethyl(2-methyl-2-propanyl)silyl]oxy}methyl)-3-methylcyclopentyl]acetat [German] [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: 422.1±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.6±3.0 kJ/mol
Flash Point: 173.7±14.5 °C
Index of Refraction: 1.455
Molar Refractivity: 129.3±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 7.31
ACD/LogD (pH 5.5): 6.76
ACD/BCF (pH 5.5): 81266.88
ACD/KOC (pH 5.5): 113787.90
ACD/LogD (pH 7.4): 6.76
ACD/BCF (pH 7.4): 81266.88
ACD/KOC (pH 7.4): 113787.90
Polar Surface Area: 45 Å2
Polarizability: 51.2±0.5 10-24cm3
Surface Tension: 27.6±5.0 dyne/cm
Molar Volume: 476.6±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) =  8.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  385.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  128.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.68E-006  (Modified Grain method)
    Subcooled liquid VP: 1.84E-005 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):  6.746e-005
       log Kow used: 8.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.90448 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 :   1.97E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.458E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.64  (KowWin est)
  Log Kaw used:  -2.094  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.734
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3421
   Biowin2 (Non-Linear Model)     :   0.0645
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9322  (months      )
   Biowin4 (Primary Survey Model) :   3.1281  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0905
   Biowin6 (MITI Non-Linear Model):   0.0029
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4996
 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):  0.00245 Pa (1.84E-005 mm Hg)
  Log Koa (Koawin est  ): 10.734
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00122 
       Octanol/air (Koa) model:  0.0133 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0423 
       Mackay model           :  0.0891 
       Octanol/air (Koa) model:  0.516 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.9210 E-12 cm3/molecule-sec
      Half-Life =     0.315 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.784 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0657 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.541E+006
      Log Koc:  6.188 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.834E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.198  years  
  Kb Half-Life at pH 7:      11.975  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.566 (BCF = 368)
       log Kow used: 8.64 (estimated)

 Volatilization from Water:
    Henry LC:  0.000197 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       8.42  hours
    Half-Life from Model Lake :      268.7  hours   (11.2 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0687          7.57         1000       
   Water     1.39            1.44e+003    1000       
   Soil      29.8            2.88e+003    1000       
   Sediment  68.7            1.3e+004     0          
     Persistence Time: 4.7e+003 hr




                    

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