ChemSpider 2D Image | 1,1,1-Trimethyl-N-(2-{1-(trimethylsilyl)-5-[(trimethylsilyl)oxy]-1H-indol-3-yl}ethyl)silanamine | C19H36N2OSi3

1,1,1-Trimethyl-N-(2-{1-(trimethylsilyl)-5-[(trimethylsilyl)oxy]-1H-indol-3-yl}ethyl)silanamine

  • Molecular FormulaC19H36N2OSi3
  • Average mass392.758 Da
  • Monoisotopic mass392.213531 Da
  • ChemSpider ID460782

More details:

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

1,1,1-Trimethyl-N-(2-{1-(trimethylsilyl)-5-[(trimethylsilyl)oxy]-1H-indol-3-yl}ethyl)silanamin [German] [ACD/IUPAC Name]
1,1,1-Trimethyl-N-(2-{1-(trimethylsilyl)-5-[(trimethylsilyl)oxy]-1H-indol-3-yl}ethyl)silanamine [ACD/IUPAC Name]
1,1,1-Triméthyl-N-(2-{1-(triméthylsilyl)-5-[(triméthylsilyl)oxy]-1H-indol-3-yl}éthyl)silanamine [French] [ACD/IUPAC Name]
1H-Indole-3-ethanamine, N,1-bis(trimethylsilyl)-5-[(trimethylsilyl)oxy]- [ACD/Index Name]
Serotonin, TMS

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

Density: 1.0±0.1 g/cm3
Boiling Point: 370.5±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.7±3.0 kJ/mol
Flash Point: 177.9±27.9 °C
Index of Refraction: 1.489
Molar Refractivity: 119.2±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.03
ACD/LogD (pH 5.5): 2.19
ACD/BCF (pH 5.5): 4.90
ACD/KOC (pH 5.5): 14.27
ACD/LogD (pH 7.4): 2.19
ACD/BCF (pH 7.4): 4.94
ACD/KOC (pH 7.4): 14.39
Polar Surface Area: 26 Å2
Polarizability: 47.2±0.5 10-24cm3
Surface Tension: 23.1±7.0 dyne/cm
Molar Volume: 413.1±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) =  7.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  396.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  143.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.28E-007  (Modified Grain method)
    Subcooled liquid VP: 1E-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):  0.0009744
       log Kow used: 7.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.070758 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.331E-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)         :   0.6152
   Biowin2 (Non-Linear Model)     :   0.1201
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2564  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2125  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4261
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3576
 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):  0.00133 Pa (1E-005 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00225 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0752 
       Mackay model           :  0.153 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 213.1792 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.602 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.114 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.071E+006
      Log Koc:  6.487 

 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 = 3.905 (BCF = 8037)
       log Kow used: 7.66 (estimated)

 Volatilization from Water:
    Henry LC:  0.000333 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River:      5.506  hours
    Half-Life from Model Lake :      226.2  hours   (9.427 days)

 Removal In Wastewater Treatment:
    Total removal:              93.99  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.21  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0187          1.2          1000       
   Water     1.95            900          1000       
   Soil      28.4            1.8e+003     1000       
   Sediment  69.6            8.1e+003     0          
     Persistence Time: 3.06e+003 hr

Click to predict properties on the Chemicalize site


Advertisement