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Search term: 28026-16-6 (Found by synonym)

ChemSpider 2D Image | 3-(2-Acetamidoethyl)-1H-indol-5-yl acetate | C14H16N2O3

3-(2-Acetamidoethyl)-1H-indol-5-yl acetate

  • Molecular FormulaC14H16N2O3
  • Average mass260.288 Da
  • Monoisotopic mass260.116089 Da
  • ChemSpider ID2016925

More details:






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

3-(2-Acetamidoethyl)-1H-indol-5-yl acetate [ACD/IUPAC Name]
3-(2-Acetamidoethyl)-1H-indol-5-yl-acetat [German] [ACD/IUPAC Name]
Acetamide, N-[2-[5-(acetyloxy)-1H-indol-3-yl]ethyl]- [ACD/Index Name]
Acétate de 3-(2-acétamidoéthyl)-1H-indol-5-yle [French] [ACD/IUPAC Name]
[28026-16-6]
28026-16-6 [RN]
3-(n-acetyl-2-aminoethyl)-5-acetoxyindole
3-[2-(Acetylamino)ethyl]-1H-indol-5-yl acetate
5-Acetoxy-3-(N-acetyl-2-aminoethyl)-1H-indole
5-Acetoxy-N-acetyltryptamine
More...

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

ZINC02557966 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 542.8±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.1±3.0 kJ/mol
Flash Point: 282.1±27.3 °C
Index of Refraction: 1.600
Molar Refractivity: 72.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.38
ACD/LogD (pH 5.5): 1.54
ACD/BCF (pH 5.5): 8.71
ACD/KOC (pH 5.5): 163.89
ACD/LogD (pH 7.4): 1.54
ACD/BCF (pH 7.4): 8.71
ACD/KOC (pH 7.4): 163.89
Polar Surface Area: 71 Å2
Polarizability: 28.7±0.5 10-24cm3
Surface Tension: 49.9±3.0 dyne/cm
Molar Volume: 211.3±3.0 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) =  1.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  461.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.25E-009  (Modified Grain method)
    Subcooled liquid VP: 2.57E-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):  2112
       log Kow used: 1.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2755.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.21E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.892E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.16  (KowWin est)
  Log Kaw used:  -12.672  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.832
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0626
   Biowin2 (Non-Linear Model)     :   0.9987
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6351  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8381  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4355
   Biowin6 (MITI Non-Linear Model):   0.3031
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1966
 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):  3.43E-005 Pa (2.57E-007 mm Hg)
  Log Koa (Koawin est  ): 13.832
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0875 
       Octanol/air (Koa) model:  16.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.76 
       Mackay model           :  0.875 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 211.5031 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.607 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.817 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1569
      Log Koc:  3.196 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.306E+000  L/mol-sec
  Kb Half-Life at pH 8:       6.143  days   
  Kb Half-Life at pH 7:      61.430  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.194 (BCF = 1.564)
       log Kow used: 1.16 (estimated)

 Volatilization from Water:
    Henry LC:  5.21E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.813E+011  hours   (7.554E+009 days)
    Half-Life from Model Lake : 1.978E+012  hours   (8.241E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       3.57e-007       1.21         1000       
   Water     38.6            900          1000       
   Soil      61.3            1.8e+003     1000       
   Sediment  0.0848          8.1e+003     0          
     Persistence Time: 1.09e+003 hr




                    

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