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ChemSpider 2D Image | L-Tryptophan, N,1-bis(trimethylsilyl)-, trimethylsilyl ester | C20H36N2O2Si3

L-Tryptophan, N,1-bis(trimethylsilyl)-, trimethylsilyl ester

  • Molecular FormulaC20H36N2O2Si3
  • Average mass420.768 Da
  • Monoisotopic mass420.208466 Da
  • ChemSpider ID10263875
  • defined stereocentres - 1 of 1 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

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

L-Tryptophan, N,1-bis(trimethylsilyl)-, trimethylsilyl ester

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

Density: 1.0±0.0 g/cm3
Boiling Point: 398.3±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.0 mmHg at 25°C
Enthalpy of Vaporization: 64.9±0.0 kJ/mol
Flash Point: 194.7±0.0 °C
Index of Refraction: 1.496
Molar Refractivity: 124.6±0.0 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 6.11
ACD/LogD (pH 5.5): 3.06
ACD/BCF (pH 5.5): 23.34
ACD/KOC (pH 5.5): 45.31
ACD/LogD (pH 7.4): 4.09
ACD/BCF (pH 7.4): 248.29
ACD/KOC (pH 7.4): 482.03
Polar Surface Area: 43 Å2
Polarizability: 49.4±0.0 10-24cm3
Surface Tension: 24.6±0.0 dyne/cm
Molar Volume: 426.4±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) =  7.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  415.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  152.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.73E-007  (Modified Grain method)
    Subcooled liquid VP: 3.5E-006 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):  0.002182
       log Kow used: 7.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.29516 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 :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.390E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6019
   Biowin2 (Non-Linear Model)     :   0.0840
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1945  (months      )
   Biowin4 (Primary Survey Model) :   3.1721  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6013
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6449
 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):  0.000467 Pa (3.5E-006 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00643 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.188 
       Mackay model           :  0.34 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 209.3746 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.613 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.264 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.909E+005
      Log Koc:  5.771 

 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 = 4.746 (BCF = 5.572e+004)
       log Kow used: 7.05 (estimated)

 Volatilization from Water:
    Henry LC:  4.39E-005 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River:      29.45  hours   (1.227 days)
    Half-Life from Model Lake :      493.3  hours   (20.55 days)

 Removal In Wastewater Treatment:
    Total removal:              93.87  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.08  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       0.0127          1.23         1000       
   Water     1.55            1.44e+003    1000       
   Soil      30.7            2.88e+003    1000       
   Sediment  67.7            1.3e+004     0          
     Persistence Time: 4.55e+003 hr




                    

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