ChemSpider 2D Image | 4-Acetamido-1-[dimethyl(2-methyl-2-propanyl)silyl]-1H-indol-5-yl diethylcarbamate | C21H33N3O3Si

4-Acetamido-1-[dimethyl(2-methyl-2-propanyl)silyl]-1H-indol-5-yl diethylcarbamate

  • Molecular FormulaC21H33N3O3Si
  • Average mass403.591 Da
  • Monoisotopic mass403.229126 Da
  • ChemSpider ID8584334

More details:

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

4-Acetamido-1-[dimethyl(2-methyl-2-propanyl)silyl]-1H-indol-5-yl diethylcarbamate [ACD/IUPAC Name]
4-Acetamido-1-[dimethyl(2-methyl-2-propanyl)silyl]-1H-indol-5-yl-diethylcarbamat [German] [ACD/IUPAC Name]
Carbamic acid, N,N-diethyl-, 4-(acetylamino)-1-[(1,1-dimethylethyl)dimethylsilyl]-1H-indol-5-yl ester [ACD/Index Name]
Diéthylcarbamate de 4-acétamido-1-[diméthyl(2-méthyl-2-propanyl)silyl]-1H-indol-5-yle [French] [ACD/IUPAC Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 490.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.6±3.0 kJ/mol
Flash Point: 250.1±28.7 °C
Index of Refraction: 1.528
Molar Refractivity: 116.5±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.32
ACD/LogD (pH 5.5): 4.84
ACD/BCF (pH 5.5): 2822.70
ACD/KOC (pH 5.5): 10270.23
ACD/LogD (pH 7.4): 4.84
ACD/BCF (pH 7.4): 2822.73
ACD/KOC (pH 7.4): 10270.32
Polar Surface Area: 64 Å2
Polarizability: 46.2±0.5 10-24cm3
Surface Tension: 32.4±7.0 dyne/cm
Molar Volume: 378.4±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) =  4.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  520.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.32E-011  (Modified Grain method)
    Subcooled liquid VP: 8.16E-009 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):  0.3466
       log Kow used: 4.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.7372 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.683E-011 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)         :   0.6612
   Biowin2 (Non-Linear Model)     :   0.3219
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9942  (months      )
   Biowin4 (Primary Survey Model) :   3.5111  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2028
   Biowin6 (MITI Non-Linear Model):   0.0027
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0323
 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):  1.09E-006 Pa (8.16E-009 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.76 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 217.9476 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.589 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.747E+004
      Log Koc:  4.439 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.625E-006  L/mol-sec
  Kb Half-Life at pH 8:    2281.877  years  
  Kb Half-Life at pH 7: 2.282E+004  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.838 (BCF = 688.6)
       log Kow used: 4.59 (estimated)

 Volatilization from Water:
    Henry LC:  9.68E-011 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 1.215E+007  hours   (5.061E+005 days)
    Half-Life from Model Lake : 1.325E+008  hours   (5.521E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              60.67  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    60.11  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       0.0196          1.18         1000       
   Water     10.1            1.44e+003    1000       
   Soil      77.6            2.88e+003    1000       
   Sediment  12.3            1.3e+004     0          
     Persistence Time: 2.16e+003 hr

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