ChemSpider 2D Image | N-(Trimethylsilyl)-2-[1-(trimethylsilyl)-1H-indol-3-yl]acetamide | C16H26N2OSi2

N-(Trimethylsilyl)-2-[1-(trimethylsilyl)-1H-indol-3-yl]acetamide

  • Molecular FormulaC16H26N2OSi2
  • Average mass318.561 Da
  • Monoisotopic mass318.158356 Da
  • ChemSpider ID461850

More details:

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

1H-Indole-3-acetamide, N,1-bis(trimethylsilyl)- [ACD/Index Name]
N-(Trimethylsilyl)-2-[1-(trimethylsilyl)-1H-indol-3-yl]acetamid [German] [ACD/IUPAC Name]
N-(Trimethylsilyl)-2-[1-(trimethylsilyl)-1H-indol-3-yl]acetamide [ACD/IUPAC Name]
N-(Triméthylsilyl)-2-[1-(triméthylsilyl)-1H-indol-3-yl]acétamide [French] [ACD/IUPAC Name]
Indole-3-acetamide, TMS

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

  • Gas Chromatography

    • Retention Index (Kovats):

      2048 (estimated with error: 89) NIST Spectra mainlib_15051

    • Retention Index (Linear):

      2066 (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: 72101394; 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

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

Density: 1.0±0.1 g/cm3
Boiling Point: 363.2±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.9±3.0 kJ/mol
Flash Point: 173.5±25.7 °C
Index of Refraction: 1.515
Molar Refractivity: 96.2±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.06
ACD/LogD (pH 5.5): 5.23
ACD/BCF (pH 5.5): 5522.05
ACD/KOC (pH 5.5): 16603.04
ACD/LogD (pH 7.4): 5.23
ACD/BCF (pH 7.4): 5522.06
ACD/KOC (pH 7.4): 16603.06
Polar Surface Area: 34 Å2
Polarizability: 38.1±0.5 10-24cm3
Surface Tension: 26.6±7.0 dyne/cm
Molar Volume: 319.1±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) =  4.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  432.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.33E-008  (Modified Grain method)
    Subcooled liquid VP: 1.32E-006 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):  0.7746
       log Kow used: 4.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0548 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.802E-008 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)         :   0.6506
   Biowin2 (Non-Linear Model)     :   0.2813
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4203  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3196  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2477
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2403
 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):  0.000176 Pa (1.32E-006 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.017 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.381 
       Mackay model           :  0.577 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 207.0981 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.620 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.479 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.029E+004
      Log Koc:  4.905 

 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 = 2.989 (BCF = 973.9)
       log Kow used: 4.79 (estimated)

 Volatilization from Water:
    Henry LC:  1.8E-008 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 5.799E+004  hours   (2416 days)
    Half-Life from Model Lake : 6.328E+005  hours   (2.637E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              69.95  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    69.33  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       0.0361          1.24         1000       
   Water     12.6            900          1000       
   Soil      69.3            1.8e+003     1000       
   Sediment  18.1            8.1e+003     0          
     Persistence Time: 1.4e+003 hr

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