ChemSpider 2D Image | Trimethylsilyl [5-methoxy-1-(trimethylsilyl)-1H-indol-3-yl]acetate | C17H27NO3Si2

Trimethylsilyl [5-methoxy-1-(trimethylsilyl)-1H-indol-3-yl]acetate

  • Molecular FormulaC17H27NO3Si2
  • Average mass349.572 Da
  • Monoisotopic mass349.152954 Da
  • ChemSpider ID481412

More details:






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

[5-Méthoxy-1-(triméthylsilyl)-1H-indol-3-yl]acétate de triméthylsilyle [French] [ACD/IUPAC Name]
1H-Indole-3-acetic acid, 5-methoxy-1-(trimethylsilyl)-, trimethylsilyl ester [ACD/Index Name]
Trimethylsilyl [5-methoxy-1-(trimethylsilyl)-1H-indol-3-yl]acetate [ACD/IUPAC Name]
Trimethylsilyl-[5-methoxy-1-(trimethylsilyl)-1H-indol-3-yl]acetat [German] [ACD/IUPAC Name]
1H-INDOLE-3-ACETIC ACID 5-METHOXY-1-(TRIMETHYLSILYL)-,TRIMETHYLSILYL ESTER
55887-55-3 [RN]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 355.3±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.0±3.0 kJ/mol
Flash Point: 168.7±27.9 °C
Index of Refraction: 1.498
Molar Refractivity: 100.4±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.61
ACD/LogD (pH 5.5): 5.04
ACD/BCF (pH 5.5): 3981.56
ACD/KOC (pH 5.5): 13137.48
ACD/LogD (pH 7.4): 5.04
ACD/BCF (pH 7.4): 3981.56
ACD/KOC (pH 7.4): 13137.48
Polar Surface Area: 40 Å2
Polarizability: 39.8±0.5 10-24cm3
Surface Tension: 26.1±7.0 dyne/cm
Molar Volume: 342.6±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) =  6.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  386.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  137.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.33E-006  (Modified Grain method)
    Subcooled liquid VP: 1.79E-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):  0.02496
       log Kow used: 6.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.3649 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]:  2.451E-005 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)         :   0.7677
   Biowin2 (Non-Linear Model)     :   0.7048
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2937  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3520  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1526
   Biowin6 (MITI Non-Linear Model):   0.0032
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0464
 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):  0.00239 Pa (1.79E-005 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00126 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0434 
       Mackay model           :  0.0914 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.0167 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.635 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0674 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.335E+004
      Log Koc:  4.368 

 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 = 4.166 (BCF = 1.467e+004)
       log Kow used: 6.32 (estimated)

 Volatilization from Water:
    Henry LC:  2.45E-005 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River:      46.57  hours   (1.94 days)
    Half-Life from Model Lake :      664.8  hours   (27.7 days)

 Removal In Wastewater Treatment:
    Total removal:              93.13  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.34  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       0.0228          1.27         1000       
   Water     3.02            900          1000       
   Soil      32.4            1.8e+003     1000       
   Sediment  64.6            8.1e+003     0          
     Persistence Time: 2.68e+003 hr




                    

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