Deprecated ChemSpider Record

You have reached the page for a ChemSpider record that has been deprecated.

This page is not active and is only accessible by directly using this URL. If you have been directed here from another website or database please notify the administrator of that resource. See below for more details.


ChemSpider 2D Image | Bis(trimethylsilyl) N-(trimethylsilyl)-L-aspartate | C13H31NO4Si3

Bis(trimethylsilyl) N-(trimethylsilyl)-L-aspartate

  • Molecular FormulaC13H31NO4Si3
  • Average mass349.646 Da
  • Monoisotopic mass349.156097 Da
  • ChemSpider ID10263869
  • 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

Bis(trimethylsilyl) N-(trimethylsilyl)-L-aspartate [ACD/IUPAC Name]
Bis(trimethylsilyl)-N-(trimethylsilyl)-L-aspartat [German] [ACD/IUPAC Name]
L-Aspartic acid, N-(trimethylsilyl)-, bis(trimethylsilyl) ester [ACD/Index Name]
N-(Triméthylsilyl)-L-aspartate de bis(triméthylsilyle) [French] [ACD/IUPAC Name]
55268-53-6 [RN]

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

Density: 1.0±0.0 g/cm3
Boiling Point: 305.4±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.0 mmHg at 25°C
Enthalpy of Vaporization: 54.6±0.0 kJ/mol
Flash Point: 138.5±0.0 °C
Index of Refraction: 1.434
Molar Refractivity: 95.5±0.0 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.14
ACD/LogD (pH 5.5): 1.31
ACD/BCF (pH 5.5): 1.21
ACD/KOC (pH 5.5): 6.27
ACD/LogD (pH 7.4): 2.86
ACD/BCF (pH 7.4): 43.03
ACD/KOC (pH 7.4): 222.58
Polar Surface Area: 65 Å2
Polarizability: 37.9±0.0 10-24cm3
Surface Tension: 22.9±0.0 dyne/cm
Molar Volume: 366.5±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) =  4.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  280.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -10.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00539  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.404
       log Kow used: 4.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  547.11 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 :   2.01E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.766E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.27  (KowWin est)
  Log Kaw used:  -4.085  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.355
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5811
   Biowin2 (Non-Linear Model)     :   0.1239
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4265  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3433  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3256
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0199
 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):  0.719 Pa (0.00539 mm Hg)
  Log Koa (Koawin est  ): 8.355
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.17E-006 
       Octanol/air (Koa) model:  5.56E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000151 
       Mackay model           :  0.000334 
       Octanol/air (Koa) model:  0.00443 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.5819 E-12 cm3/molecule-sec
      Half-Life =     1.246 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.956 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000242 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  856.1
      Log Koc:  2.933 

 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 = 2.588 (BCF = 387.4)
       log Kow used: 4.27 (estimated)

 Volatilization from Water:
    Henry LC:  2.01E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      546.6  hours   (22.77 days)
    Half-Life from Model Lake :       6119  hours   (255 days)

 Removal In Wastewater Treatment:
    Total removal:              43.70  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    43.21  percent
    Total to Air:                0.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.824           29.9         1000       
   Water     15.9            900          1000       
   Soil      76.3            1.8e+003     1000       
   Sediment  7.01            8.1e+003     0          
     Persistence Time: 1.17e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement