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ChemSpider 2D Image | Trimethylsilyl (4R)-1-(trimethylsilyl)-4-[(trimethylsilyl)oxy]-L-prolinate | C14H33NO3Si3

Trimethylsilyl (4R)-1-(trimethylsilyl)-4-[(trimethylsilyl)oxy]-L-prolinate

  • Molecular FormulaC14H33NO3Si3
  • Average mass347.673 Da
  • Monoisotopic mass347.176819 Da
  • ChemSpider ID10263877
  • defined stereocentres - 2 of 2 defined stereocentres


More details:





Date of deprecation: 11:04, Feb 21, 2014
Reason for deprecation: Deprecate record: there are no supporting data sources.

If you believe this record was deprecated in error, please use the Comment on this record button to contact the ChemSpider team.

Common reasons for deprecation are:
  • Chemically impossible structures (eg. incorrect valence atoms)
  • Lack of any linking data sources
  • Poor depiction of a structure that is already in ChemSpider

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.0 g/cm3
Boiling Point: 323.8±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.0 mmHg at 25°C
Enthalpy of Vaporization: 56.6±0.0 kJ/mol
Flash Point: 149.7±0.0 °C
Index of Refraction: 1.453
Molar Refractivity: 98.5±0.0 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.81
ACD/LogD (pH 5.5): 0.81
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 8.04
ACD/LogD (pH 7.4): 2.44
ACD/BCF (pH 7.4): 34.09
ACD/KOC (pH 7.4): 341.46
Polar Surface Area: 39 Å2
Polarizability: 39.1±0.0 10-24cm3
Surface Tension: 24.3±0.0 dyne/cm
Molar Volume: 364.6±0.0 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) =  4.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  298.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  75.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000677  (Modified Grain method)
    Subcooled liquid VP: 0.00206 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):  0.954
       log Kow used: 4.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  407.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.27E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.246E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.48  (KowWin est)
  Log Kaw used:  -3.285  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.765
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5820
   Biowin2 (Non-Linear Model)     :   0.1269
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4308  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3461  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2542
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0412
 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):  0.275 Pa (0.00206 mm Hg)
  Log Koa (Koawin est  ): 7.765
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.09E-005 
       Octanol/air (Koa) model:  1.43E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000394 
       Mackay model           :  0.000873 
       Octanol/air (Koa) model:  0.00114 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.9497 E-12 cm3/molecule-sec
      Half-Life =     0.429 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.144 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000634 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.151E+004
      Log Koc:  4.061 

 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 = 2.750 (BCF = 562.5)
       log Kow used: 4.48 (estimated)

 Volatilization from Water:
    Henry LC:  1.27E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      87.86  hours   (3.661 days)
    Half-Life from Model Lake :       1115  hours   (46.45 days)

 Removal In Wastewater Treatment:
    Total removal:              55.17  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    54.35  percent
    Total to Air:                0.30  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.39            10.3         1000       
   Water     14.7            900          1000       
   Soil      74.4            1.8e+003     1000       
   Sediment  10.5            8.1e+003     0          
     Persistence Time: 1.16e+003 hr




                    

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