ChemSpider 2D Image | 1H-Indole-3-ethanamine, N-acetyl-1,N-bis(trimethylsilyl)-5-[(trimethylsilyl)oxy]- | C21H38N2O2Si3

1H-Indole-3-ethanamine, N-acetyl-1,N-bis(trimethylsilyl)-5-[(trimethylsilyl)oxy]-

  • Molecular FormulaC21H38N2O2Si3
  • Average mass434.795 Da
  • Monoisotopic mass434.224121 Da
  • ChemSpider ID543641

More details:

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

1H-Indole-3-ethanamine, N-acetyl-1,N-bis(trimethylsilyl)-5-[(trimethylsilyl)oxy]-
Acetamide, N-(trimethylsilyl)-N-[2-[1-(trimethylsilyl)-5-[(trimethylsilyl)oxy]-1H-indol-3-yl]ethyl]- [ACD/Index Name]
N-(Trimethylsilyl)-N-(2-{1-(trimethylsilyl)-5-[(trimethylsilyl)oxy]-1H-indol-3-yl}ethyl)acetamid [German] [ACD/IUPAC Name]
N-(Trimethylsilyl)-N-(2-{1-(trimethylsilyl)-5-[(trimethylsilyl)oxy]-1H-indol-3-yl}ethyl)acetamide [ACD/IUPAC Name]
N-(Triméthylsilyl)-N-(2-{1-(triméthylsilyl)-5-[(triméthylsilyl)oxy]-1H-indol-3-yl}éthyl)acétamide [French] [ACD/IUPAC Name]
N-(Trimethylsilyl)-N-(2-(1-(trimethylsilyl)-5-[(trimethylsilyl)oxy]-1H-indol-3-yl)ethyl)acetamide

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

Density: 1.0±0.1 g/cm3
Boiling Point: 422.4±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.7±3.0 kJ/mol
Flash Point: 209.2±26.5 °C
Index of Refraction: 1.492
Molar Refractivity: 130.0±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.61
ACD/LogD (pH 5.5): 5.16
ACD/BCF (pH 5.5): 4900.17
ACD/KOC (pH 5.5): 15242.12
ACD/LogD (pH 7.4): 5.16
ACD/BCF (pH 7.4): 4900.18
ACD/KOC (pH 7.4): 15242.15
Polar Surface Area: 34 Å2
Polarizability: 51.5±0.5 10-24cm3
Surface Tension: 24.4±7.0 dyne/cm
Molar Volume: 447.7±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) =  7.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  453.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.04E-009  (Modified Grain method)
    Subcooled liquid VP: 3.93E-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):  0.0009854
       log Kow used: 7.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.01441 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]:  5.249E-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)         :   0.5952
   Biowin2 (Non-Linear Model)     :   0.0699
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1635  (months      )
   Biowin4 (Primary Survey Model) :   3.1519  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5507
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4372
 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):  5.24E-005 Pa (3.93E-007 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0573 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.674 
       Mackay model           :  0.821 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 222.3074 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.577 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.747 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.421E+006
      Log Koc:  6.384 

 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 = 4.333 (BCF = 2.153e+004)
       log Kow used: 7.35 (estimated)

 Volatilization from Water:
    Henry LC:  5.25E-006 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River:      234.7  hours   (9.781 days)
    Half-Life from Model Lake :       2736  hours   (114 days)

 Removal In Wastewater Treatment:
    Total removal:              93.95  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.17  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       0.0113          1.15         1000       
   Water     1.47            1.44e+003    1000       
   Soil      30.6            2.88e+003    1000       
   Sediment  67.9            1.3e+004     0          
     Persistence Time: 4.67e+003 hr

Click to predict properties on the Chemicalize site


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