ChemSpider 2D Image | Trimethylsilyl 3-[1-(trimethylsilyl)-1H-indol-3-yl]-2-[(trimethylsilyl)oxy]propanoate  | C20H35NO3Si3

Trimethylsilyl 3-[1-(trimethylsilyl)-1H-indol-3-yl]-2-[(trimethylsilyl)oxy]propanoate

  • Molecular FormulaC20H35NO3Si3
  • Average mass421.753 Da
  • Monoisotopic mass421.192474 Da
  • ChemSpider ID529099

More details:






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

1H-Indole-3-propanoic acid, 1-(trimethylsilyl)-α-[(trimethylsilyl)oxy]-, trimethylsilyl ester [ACD/Index Name]
3-[1-(Triméthylsilyl)-1H-indol-3-yl]-2-[(triméthylsilyl)oxy]propanoate de triméthylsilyle [French] [ACD/IUPAC Name]
Trimethylsilyl 3-[1-(trimethylsilyl)-1H-indol-3-yl]-2-[(trimethylsilyl)oxy]propanoate [ACD/IUPAC Name]
Trimethylsilyl-3-[1-(trimethylsilyl)-1H-indol-3-yl]-2-[(trimethylsilyl)oxy]propanoat [German] [ACD/IUPAC Name]
1H-Indole-3-propanoic acid, 1-(trimethylsilyl)-α-[(trimethylsilyl)oxy]-, trimethylsilyl ester
5-Hydroxyindole-3-propionic acid triTMS
Indolelactic acid TMS

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

Density: 1.0±0.1 g/cm3
Boiling Point: 392.7±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.3±3.0 kJ/mol
Flash Point: 191.3±27.9 °C
Index of Refraction: 1.486
Molar Refractivity: 123.0±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 6.74
ACD/LogD (pH 5.5): 6.67
ACD/BCF (pH 5.5): 69039.70
ACD/KOC (pH 5.5): 101252.98
ACD/LogD (pH 7.4): 6.67
ACD/BCF (pH 7.4): 69039.70
ACD/KOC (pH 7.4): 101252.98
Polar Surface Area: 40 Å2
Polarizability: 48.7±0.5 10-24cm3
Surface Tension: 24.2±7.0 dyne/cm
Molar Volume: 428.2±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) =  7.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  405.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  147.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.47E-007  (Modified Grain method)
    Subcooled liquid VP: 6.02E-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):  0.0006367
       log Kow used: 7.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.8848 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.024E-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)         :   0.6014
   Biowin2 (Non-Linear Model)     :   0.0829
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1923  (months      )
   Biowin4 (Primary Survey Model) :   3.1707  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6042
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6449
 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):  0.000803 Pa (6.02E-006 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00374 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.119 
       Mackay model           :  0.23 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 207.0075 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): 0.175 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.865E+005
      Log Koc:  5.896 

 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 = 3.898 (BCF = 7902)
       log Kow used: 7.67 (estimated)

 Volatilization from Water:
    Henry LC:  0.000302 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River:      6.071  hours
    Half-Life from Model Lake :      238.4  hours   (9.935 days)

 Removal In Wastewater Treatment:
    Total removal:              94.00  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       0.0127          1.24         1000       
   Water     1.43            1.44e+003    1000       
   Soil      30.1            2.88e+003    1000       
   Sediment  68.5            1.3e+004     0          
     Persistence Time: 4.63e+003 hr




                    

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