ChemSpider 2D Image | Benzeneethanamine, 3-methoxy-N-methyl-N-(trimethylsilyl)-.beta.,4-bis[(trimethylsilyl)oxy]- | C19H39NO3Si3

Benzeneethanamine, 3-methoxy-N-methyl-N-(trimethylsilyl)-β,4-bis[(trimethylsilyl)oxy]-

  • Molecular FormulaC19H39NO3Si3
  • Average mass413.774 Da
  • Monoisotopic mass413.223785 Da
  • ChemSpider ID461866

More details:






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

Benzeneethanamine, 3-methoxy-N-methyl-N-(trimethylsilyl)-β,4-bis[(trimethylsilyl)oxy]-
Benzeneethanamine, 3-methoxy-N-methyl-N-(trimethylsilyl)-β,4-bis[(trimethylsilyl)oxy]- [ACD/Index Name]
N-(2-{3-Methoxy-4-[(trimethylsilyl)oxy]phenyl}-2-[(trimethylsilyl)oxy]ethyl)-N,1,1,1-tetramethylsilanamin [German] [ACD/IUPAC Name]
N-(2-{3-Methoxy-4-[(trimethylsilyl)oxy]phenyl}-2-[(trimethylsilyl)oxy]ethyl)-N,1,1,1-tetramethylsilanamine [ACD/IUPAC Name]
N-(2-{3-Méthoxy-4-[(triméthylsilyl)oxy]phényl}-2-[(triméthylsilyl)oxy]éthyl)-N,1,1,1-tétraméthylsilanamine [French] [ACD/IUPAC Name]
Metanephrine tri-TMS
Metanephrine, tris-TMS
N-(2-(3-Methoxy-4-[(trimethylsilyl)oxy]phenyl)-2-[(trimethylsilyl)oxy]ethyl)-N-tetramethylsilanamine
Silanamine, N-[2-[3-methoxy-4-[(trimethylsilyl)oxy]phenyl]-N,1,1,1-tetramethyl-2-[(trimethylsilyl)oxy]ethyl]-
  • Gas Chromatography
    • Retention Index (Kovats):

      1957 (estimated with error: 89) NIST Spectra mainlib_334023, replib_141372
      1950 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 6 ft; Column type: Packed; Start T: 190 C; CAS no: 56114637; Active phase: OV-1; Carrier gas: N2; Substrate: GasChrom Q; Data type: Kovats RI; Authors: Cashaw, J.L.; Walsh, M.J.; Yamanaka, Y.; Davis, V.E., Simultaneous determination of biogenic amines and narcotic alkaloids by gas-liquid chromatography, J. Chromatogr. Sci., 9, 1971, 98-104.) NIST Spectra nist ri
    • Retention Index (Linear):

      1938 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 6 ft; Column type: Packed; Heat rate: 10 K/min; Start T: 100 C; End T: 325 C; CAS no: 56114637; Active phase: OV-1; Carrier gas: He; Substrate: Chromosorb W HP (80-100 mesh); Data type: Linear RI; Authors: Butts, W.C., Two-Column Gas Chromatography of Trimethylsilyl Derivatives of Biochemically Significant Compounds, Anal. Biochemistry, 46, 1972, 187-199.) NIST Spectra nist ri
      1907.1 (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: 56114637; 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

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

Density: 0.9±0.1 g/cm3
Boiling Point: 399.6±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.5±3.0 kJ/mol
Flash Point: 195.5±27.9 °C
Index of Refraction: 1.468
Molar Refractivity: 122.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 1.25
ACD/LogD (pH 5.5): 0.53
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.08
ACD/LogD (pH 7.4): 1.88
ACD/BCF (pH 7.4): 6.51
ACD/KOC (pH 7.4): 46.37
Polar Surface Area: 31 Å2
Polarizability: 48.6±0.5 10-24cm3
Surface Tension: 24.2±3.0 dyne/cm
Molar Volume: 440.4±3.0 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) =  6.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  364.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  112.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.92E-006  (Modified Grain method)
    Subcooled liquid VP: 5.81E-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):  0.007008
       log Kow used: 6.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.77424 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.29E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.153E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.50  (KowWin est)
  Log Kaw used:  -5.278  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.778
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6825
   Biowin2 (Non-Linear Model)     :   0.3501
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2266  (months      )
   Biowin4 (Primary Survey Model) :   3.3279  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2548
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0884
 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):  0.00775 Pa (5.81E-005 mm Hg)
  Log Koa (Koawin est  ): 11.778
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000387 
       Octanol/air (Koa) model:  0.147 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0138 
       Mackay model           :  0.0301 
       Octanol/air (Koa) model:  0.922 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  72.8112 E-12 cm3/molecule-sec
      Half-Life =     0.147 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.763 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0219 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.148E+005
      Log Koc:  5.911 

 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 = 4.308 (BCF = 2.035e+004)
       log Kow used: 6.50 (estimated)

 Volatilization from Water:
    Henry LC:  1.29E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       9234  hours   (384.8 days)
    Half-Life from Model Lake : 1.009E+005  hours   (4205 days)

 Removal In Wastewater Treatment:
    Total removal:              93.43  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.66  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       0.033           3.53         1000       
   Water     1.92            1.44e+003    1000       
   Soil      33.7            2.88e+003    1000       
   Sediment  64.4            1.3e+004     0          
     Persistence Time: 4.45e+003 hr




                    

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