ChemSpider 2D Image | Dimethyl(2-methyl-2-propanyl)silyl N,1-bis[dimethyl(2-methyl-2-propanyl)silyl]histidinate | C24H51N3O2Si3

Dimethyl(2-methyl-2-propanyl)silyl N,1-bis[dimethyl(2-methyl-2-propanyl)silyl]histidinate

  • Molecular FormulaC24H51N3O2Si3
  • Average mass497.937 Da
  • Monoisotopic mass497.328918 Da
  • ChemSpider ID481739

More details:






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

Dimethyl(2-methyl-2-propanyl)silyl N,1-bis[dimethyl(2-methyl-2-propanyl)silyl]histidinate [ACD/IUPAC Name]
Dimethyl(2-methyl-2-propanyl)silyl-N,1-bis[dimethyl(2-methyl-2-propanyl)silyl]histidinat [German] [ACD/IUPAC Name]
Histidine, N,1-bis[(1,1-dimethylethyl)dimethylsilyl]-, (1,1-dimethylethyl)dimethylsilyl ester [ACD/Index Name]
N,1-Bis[diméthyl(2-méthyl-2-propanyl)silyl]histidinate de diméthyl(2-méthyl-2-propanyl)silyle [French] [ACD/IUPAC Name]
Histidine triTBDMS
L-Histidine, N,1-bis(tert-butyldimethylsilyl)-, tert-butyldimethylsilyl ester
N1,N2,O-Tris(dimethyl-t-butylsilyl)-l-histidine
tert-Butyl(dimethyl)silyl 2-([tert-butyl(dimethyl)silyl]amino)-3-(1-[tert-butyl(dimethyl)silyl]-1H-imidazol-4-yl)propanoate
  • Gas Chromatography
    • Retention Index (Kovats):

      2471 (estimated with error: 89) NIST Spectra mainlib_143211, replib_378370, replib_112442, replib_378427, replib_333282
    • Retention Index (Linear):

      2573 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: Multi-step temperature program; T(initial)=60C; T(final)=270C; CAS no: 107716007; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Tret'yakov, K.V., Retention Data. NIST Mass Spectrometry Data Center., 2007.) NIST Spectra nist ri
      2595 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 100 C; End T: 300 C; End time: 15 min; Start time: 1 min; CAS no: 107716007; Active phase: DB-5; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Ohie, T.; Fu, X.; Iga, M.; Kimura, M.; Yamaguchi, S., Gas chromatography-mass spectrometry with tert .-butyldimethylsilyl derivatization: use of the simplified sample preparations and the automated data system to screen for organic acidemias, J. Chromatogr. B, 746, 2000, 63-73.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 500.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.9±3.0 kJ/mol
Flash Point: 256.3±30.1 °C
Index of Refraction: 1.470
Molar Refractivity: 149.2±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 7.01
ACD/LogD (pH 5.5): 3.91
ACD/BCF (pH 5.5): 75.70
ACD/KOC (pH 5.5): 72.78
ACD/LogD (pH 7.4): 6.42
ACD/BCF (pH 7.4): 24492.38
ACD/KOC (pH 7.4): 23547.69
Polar Surface Area: 56 Å2
Polarizability: 59.1±0.5 10-24cm3
Surface Tension: 23.6±7.0 dyne/cm
Molar Volume: 534.7±7.0 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) =  9.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  460.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.83E-009  (Modified Grain method)
    Subcooled liquid VP: 2.72E-007 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):  1.162e-005
       log Kow used: 9.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.031442 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]:  3.287E-004 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)         :   0.0134
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3876  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6005  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6502
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8387
 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):  3.63E-005 Pa (2.72E-007 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0827 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.749 
       Mackay model           :  0.869 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  99.8859 E-12 cm3/molecule-sec
      Half-Life =     0.107 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.285 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.809 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.457E+005
      Log Koc:  5.737 

 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 = 1.882 (BCF = 76.24)
       log Kow used: 9.14 (estimated)

 Volatilization from Water:
    Henry LC:  0.000329 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River:      6.251  hours
    Half-Life from Model Lake :      255.3  hours   (10.64 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.01            2.57         1000       
   Water     0.734           4.32e+003    1000       
   Soil      40.6            8.64e+003    1000       
   Sediment  58.7            3.89e+004    0          
     Persistence Time: 1.1e+004 hr




                    

Click to predict properties on the Chemicalize site






Advertisement