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ChemSpider 2D Image | Trimethylsilyl N,1-bis(trimethylsilyl)histidinate | C15H33N3O2Si3

Trimethylsilyl N,1-bis(trimethylsilyl)histidinate

  • Molecular FormulaC15H33N3O2Si3
  • Average mass371.698 Da
  • Monoisotopic mass371.188049 Da
  • ChemSpider ID10263874

  • 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

Histidine, N,1-bis(trimethylsilyl)-, trimethylsilyl ester [ACD/Index Name]
L-Histidine, N,1-bis(trimethylsilyl)-, trimethylsilyl ester [ACD/Index Name]
N,1-Bis(triméthylsilyl)histidinate de triméthylsilyle [French] [ACD/IUPAC Name]
N,1-Bis(triméthylsilyl)-L-histidinate de triméthylsilyle [French] [ACD/IUPAC Name]
Trimethylsilyl N,1-bis(trimethylsilyl)histidinate [ACD/IUPAC Name]
Trimethylsilyl N,1-bis(trimethylsilyl)-L-histidinate [ACD/IUPAC Name]
Trimethylsilyl-N,1-bis(trimethylsilyl)histidinat [German] [ACD/IUPAC Name]
Trimethylsilyl-N,1-bis(trimethylsilyl)-L-histidinat [German] [ACD/IUPAC Name]
17908-25-7 [RN]
Nα,1-Bis(trimethylsilyl)-L-histidine trimethylsilyl ester
More...

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

Density: 1.0±0.0 g/cm3
Boiling Point: 401.6±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.0 mmHg at 25°C
Enthalpy of Vaporization: 65.3±0.0 kJ/mol
Flash Point: 196.7±0.0 °C
Index of Refraction: 1.477
Molar Refractivity: 107.2±0.0 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.33
ACD/LogD (pH 5.5): -0.58
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.66
ACD/BCF (pH 7.4): 4.31
ACD/KOC (pH 7.4): 33.25
Polar Surface Area: 56 Å2
Polarizability: 42.5±0.0 10-24cm3
Surface Tension: 23.1±0.0 dyne/cm
Molar Volume: 379.3±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) =  5.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  390.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  134.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.11E-006  (Modified Grain method)
    Subcooled liquid VP: 1.4E-005 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):  0.2224
       log Kow used: 5.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  107.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.441E-006 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)         :   0.6253
   Biowin2 (Non-Linear Model)     :   0.1555
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3029  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2429  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4799
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3586
 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):  0.00187 Pa (1.4E-005 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00161 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0549 
       Mackay model           :  0.114 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  98.8292 E-12 cm3/molecule-sec
      Half-Life =     0.108 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.299 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0844 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5535
      Log Koc:  3.743 

 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 = 3.189 (BCF = 1545)
       log Kow used: 5.05 (estimated)

 Volatilization from Water:
    Henry LC:  2.44E-006 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River:      464.4  hours   (19.35 days)
    Half-Life from Model Lake :       5228  hours   (217.8 days)

 Removal In Wastewater Treatment:
    Total removal:              79.24  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    78.53  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.083           2.6          1000       
   Water     11.2            900          1000       
   Soil      60.2            1.8e+003     1000       
   Sediment  28.5            8.1e+003     0          
     Persistence Time: 1.45e+003 hr

Click to predict properties on the Chemicalize site


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