ChemSpider 2D Image | 2-(1H-Indol-3-yl)-N-[2-(4-morpholinyl)ethyl]-2-oxoacetamide | C16H19N3O3

2-(1H-Indol-3-yl)-N-[2-(4-morpholinyl)ethyl]-2-oxoacetamide

  • Molecular FormulaC16H19N3O3
  • Average mass301.340 Da
  • Monoisotopic mass301.142639 Da
  • ChemSpider ID2415232

More details:






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

1H-Indole-3-acetamide, N-[2-(4-morpholinyl)ethyl]-α-oxo- [ACD/Index Name]
2-(1H-Indol-3-yl)-N-[2-(4-morpholinyl)ethyl]-2-oxoacetamid [German] [ACD/IUPAC Name]
2-(1H-Indol-3-yl)-N-[2-(4-morpholinyl)ethyl]-2-oxoacetamide [ACD/IUPAC Name]
2-(1H-Indol-3-yl)-N-[2-(4-morpholinyl)éthyl]-2-oxoacétamide [French] [ACD/IUPAC Name]
1H-Indole-3-acetamide, N-[2-(4-morpholinyl)ethyl]-α-oxo-
2-(1H-Indol-3-yl)-N-(2-morpholin-4-yl-ethyl)-2-oxo-acetamide
2-(1H-indol-3-yl)-N-(2-morpholinoethyl)-2-oxoacetamide
2-(1H-indol-3-yl)-N-[2-(morpholin-4-yl)ethyl]-2-oxoacetamide
2-indol-3-yl-N-(2-morpholin-4-ylethyl)-2-oxoacetamide

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

A4035/0172008 [DBID]
BAS 12927364 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.619
Molar Refractivity: 83.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.32
ACD/LogD (pH 5.5): 0.15
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 12.48
ACD/LogD (pH 7.4): 0.92
ACD/BCF (pH 7.4): 2.89
ACD/KOC (pH 7.4): 73.14
Polar Surface Area: 74 Å2
Polarizability: 32.9±0.5 10-24cm3
Surface Tension: 55.3±3.0 dyne/cm
Molar Volume: 236.9±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) =  -0.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  517.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.79E-011  (Modified Grain method)
    Subcooled liquid VP: 9.68E-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):  887.7
       log Kow used: -0.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.8537e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.44E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.480E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.21  (KowWin est)
  Log Kaw used:  -18.230  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.020
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2616
   Biowin2 (Non-Linear Model)     :   0.0143
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2156  (months      )
   Biowin4 (Primary Survey Model) :   3.3207  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0777
   Biowin6 (MITI Non-Linear Model):   0.0213
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9691
 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):  1.29E-006 Pa (9.68E-009 mm Hg)
  Log Koa (Koawin est  ): 18.020
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.32 
       Octanol/air (Koa) model:  2.57E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 302.0982 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.492 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  151.5
      Log Koc:  2.180 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.21 (estimated)

 Volatilization from Water:
    Henry LC:  1.44E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.058E+016  hours   (2.941E+015 days)
    Half-Life from Model Lake :   7.7E+017  hours   (3.208E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       2.24e-011       0.85         1000       
   Water     49.1            1.44e+003    1000       
   Soil      50.9            2.88e+003    1000       
   Sediment  0.0959          1.3e+004     0          
     Persistence Time: 1.18e+003 hr




                    

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