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ChemSpider 2D Image | Bis(trimethylsilyl) 2,2'-({2-[(trimethylsilyl)oxy]ethyl}imino)diacetate | C15H35NO5Si3

Bis(trimethylsilyl) 2,2'-({2-[(trimethylsilyl)oxy]ethyl}imino)diacetate

  • Molecular FormulaC15H35NO5Si3
  • Average mass393.699 Da
  • Monoisotopic mass393.182312 Da
  • ChemSpider ID10446630

More details:

Date of deprecation: 11:18, 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, version: 14.00

Density: 1.0±0.0 g/cm3
Boiling Point: 340.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.0 mmHg at 25°C
Enthalpy of Vaporization: 58.4±0.0 kJ/mol
Flash Point: 159.5±0.0 °C
Index of Refraction: 1.441
Molar Refractivity: 106.7±0.0 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 5.23
ACD/LogD (pH 5.5): 5.20
ACD/BCF (pH 5.5): 5156.81
ACD/KOC (pH 5.5): 15503.97
ACD/LogD (pH 7.4): 5.23
ACD/BCF (pH 7.4): 5518.27
ACD/KOC (pH 7.4): 16590.69
Polar Surface Area: 65 Å2
Polarizability: 42.3±0.0 10-24cm3
Surface Tension: 24.8±0.0 dyne/cm
Molar Volume: 403.9±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) =  4.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  320.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  20.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000644  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  9.386
       log Kow used: 4.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5678e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.47E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.554E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.17  (KowWin est)
  Log Kaw used:  -3.461  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.631
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3549
   Biowin2 (Non-Linear Model)     :   0.0081
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0743  (months      )
   Biowin4 (Primary Survey Model) :   2.9917  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3426
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8510
 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):  0.0859 Pa (0.000644 mm Hg)
  Log Koa (Koawin est  ): 7.631
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.49E-005 
       Octanol/air (Koa) model:  1.05E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00126 
       Mackay model           :  0.00279 
       Octanol/air (Koa) model:  0.000839 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 110.1414 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.165 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00202 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2970
      Log Koc:  3.473 

 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 = 2.510 (BCF = 323.8)
       log Kow used: 4.17 (estimated)

 Volatilization from Water:
    Henry LC:  8.47E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      139.2  hours   (5.799 days)
    Half-Life from Model Lake :       1685  hours   (70.2 days)

 Removal In Wastewater Treatment:
    Total removal:              38.60  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    37.93  percent
    Total to Air:                0.29  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0679          2.33         1000       
   Water     12.5            1.44e+003    1000       
   Soil      81.7            2.88e+003    1000       
   Sediment  5.68            1.3e+004     0          
     Persistence Time: 1.68e+003 hr

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