ChemSpider 2D Image | 3-Bromo-5-methoxy-1-(triisopropylsilyl)-1H-indole | C18H28BrNOSi

3-Bromo-5-methoxy-1-(triisopropylsilyl)-1H-indole

  • Molecular FormulaC18H28BrNOSi
  • Average mass382.410 Da
  • Monoisotopic mass381.112335 Da
  • ChemSpider ID555293

More details:

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

1H-Indole, 3-bromo-5-methoxy-1-[tris(1-methylethyl)silyl]- [ACD/Index Name]
3-Brom-5-methoxy-1-(triisopropylsilyl)-1H-indol [German] [ACD/IUPAC Name]
3-Bromo-5-methoxy-1-(triisopropylsilyl)-1H-indole [ACD/IUPAC Name]
3-Bromo-5-méthoxy-1-(triisopropylsilyl)-1H-indole [French] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 365.7±24.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.2±3.0 kJ/mol
Flash Point: 174.9±22.9 °C
Index of Refraction: 1.528
Molar Refractivity: 101.1±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 7.22
ACD/LogD (pH 5.5): 6.59
ACD/BCF (pH 5.5): 59676.60
ACD/KOC (pH 5.5): 91222.52
ACD/LogD (pH 7.4): 6.59
ACD/BCF (pH 7.4): 59676.60
ACD/KOC (pH 7.4): 91222.52
Polar Surface Area: 14 Å2
Polarizability: 40.1±0.5 10-24cm3
Surface Tension: 28.4±7.0 dyne/cm
Molar Volume: 328.3±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) =  8.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  385.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  135.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.44E-006  (Modified Grain method)
    Subcooled liquid VP: 1.85E-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):  0.0005007
       log Kow used: 8.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.044911 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]:  1.447E-003 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)         :   0.5871
   Biowin2 (Non-Linear Model)     :   0.1357
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1600  (months      )
   Biowin4 (Primary Survey Model) :   3.2196  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1798
   Biowin6 (MITI Non-Linear Model):   0.0046
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4222
 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):  0.00247 Pa (1.85E-005 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00122 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0421 
       Mackay model           :  0.0887 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 208.2353 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.616 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0654 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.731E+005
      Log Koc:  5.436 

 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 = 3.339 (BCF = 2183)
       log Kow used: 8.07 (estimated)

 Volatilization from Water:
    Henry LC:  0.00145 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River:      2.787  hours
    Half-Life from Model Lake :      194.4  hours   (8.099 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.23  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       0.0126          1.23         1000       
   Water     1.41            1.44e+003    1000       
   Soil      29.8            2.88e+003    1000       
   Sediment  68.7            1.3e+004     0          
     Persistence Time: 4.65e+003 hr

Click to predict properties on the Chemicalize site


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