ChemSpider 2D Image | 2-Methyl-2-propanyl (2S,3S)-2-bromo-3-{[dimethyl(2-methyl-2-propanyl)silyl]oxy}-4-methylpentanoate | C16H33BrO3Si

2-Methyl-2-propanyl (2S,3S)-2-bromo-3-{[dimethyl(2-methyl-2-propanyl)silyl]oxy}-4-methylpentanoate

  • Molecular FormulaC16H33BrO3Si
  • Average mass381.421 Da
  • Monoisotopic mass380.138214 Da
  • ChemSpider ID9999749
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(2S,3S)-2-Bromo-3-{[diméthyl(2-méthyl-2-propanyl)silyl]oxy}-4-méthylpentanoate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
2-Methyl-2-propanyl (2S,3S)-2-bromo-3-{[dimethyl(2-methyl-2-propanyl)silyl]oxy}-4-methylpentanoate [ACD/IUPAC Name]
2-Methyl-2-propanyl-(2S,3S)-2-brom-3-{[dimethyl(2-methyl-2-propanyl)silyl]oxy}-4-methylpentanoat [German] [ACD/IUPAC Name]
Pentanoic acid, 2-bromo-3-[[(1,1-dimethylethyl)dimethylsilyl]oxy]-4-methyl-, 1,1-dimethylethyl ester, (2S,3S)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 335.4±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.8±3.0 kJ/mol
Flash Point: 156.6±23.7 °C
Index of Refraction: 1.457
Molar Refractivity: 96.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 6.63
ACD/LogD (pH 5.5): 5.94
ACD/BCF (pH 5.5): 19243.42
ACD/KOC (pH 5.5): 40576.62
ACD/LogD (pH 7.4): 5.94
ACD/BCF (pH 7.4): 19243.42
ACD/KOC (pH 7.4): 40576.62
Polar Surface Area: 36 Å2
Polarizability: 38.0±0.5 10-24cm3
Surface Tension: 27.4±3.0 dyne/cm
Molar Volume: 352.6±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) =  6.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  317.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  80.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000232  (Modified Grain method)
    Subcooled liquid VP: 0.000781 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):  0.02046
       log Kow used: 6.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.427 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 :   7.55E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.691E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.19  (KowWin est)
  Log Kaw used:  -2.511  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.701
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3261
   Biowin2 (Non-Linear Model)     :   0.0020
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1012  (months      )
   Biowin4 (Primary Survey Model) :   3.2549  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0052
   Biowin6 (MITI Non-Linear Model):   0.0027
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5947
 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):  0.104 Pa (0.000781 mm Hg)
  Log Koa (Koawin est  ): 8.701
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.88E-005 
       Octanol/air (Koa) model:  0.000123 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00104 
       Mackay model           :  0.0023 
       Octanol/air (Koa) model:  0.00977 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.9264 E-12 cm3/molecule-sec
      Half-Life =     0.979 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.747 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00167 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.394E+004
      Log Koc:  4.144 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.048E+000  L/mol-sec
  Kb Half-Life at pH 8:       7.652  days   
  Kb Half-Life at pH 7:      76.521  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.069 (BCF = 1.173e+004)
       log Kow used: 6.19 (estimated)

 Volatilization from Water:
    Henry LC:  7.55E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      17.14  hours
    Half-Life from Model Lake :      350.7  hours   (14.61 days)

 Removal In Wastewater Treatment:
    Total removal:              92.82  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.00  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.236           23.5         1000       
   Water     2.44            1.44e+003    1000       
   Soil      36.2            2.88e+003    1000       
   Sediment  61.1            1.3e+004     0          
     Persistence Time: 3.83e+003 hr




                    

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