ChemSpider 2D Image | N-(2-Chlorophenyl)-2-{1-[2-(4-morpholinyl)-2-oxoethyl]-1H-indol-3-yl}-2-oxoacetamide | C22H20ClN3O4

N-(2-Chlorophenyl)-2-{1-[2-(4-morpholinyl)-2-oxoethyl]-1H-indol-3-yl}-2-oxoacetamide

  • Molecular FormulaC22H20ClN3O4
  • Average mass425.865 Da
  • Monoisotopic mass425.114227 Da
  • ChemSpider ID3300338

More details:

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

1H-Indole-3-acetamide, N-(2-chlorophenyl)-1-[2-(4-morpholinyl)-2-oxoethyl]-α-oxo- [ACD/Index Name]
N-(2-Chlorophenyl)-2-{1-[2-(4-morpholinyl)-2-oxoethyl]-1H-indol-3-yl}-2-oxoacetamide [ACD/IUPAC Name]
N-(2-Chlorophényl)-2-{1-[2-(4-morpholinyl)-2-oxoéthyl]-1H-indol-3-yl}-2-oxoacétamide [French] [ACD/IUPAC Name]
N-(2-Chlorphenyl)-2-{1-[2-(4-morpholinyl)-2-oxoethyl]-1H-indol-3-yl}-2-oxoacetamid [German] [ACD/IUPAC Name]
872857-22-2 [RN]
N-(2-chlorophenyl)-2-(1-(2-morpholino-2-oxoethyl)-1H-indol-3-yl)-2-oxoacetamide
N-(2-CHLOROPHENYL)-2-{1-[2-(MORPHOLIN-4-YL)-2-OXOETHYL]-1H-INDOL-3-YL}-2-OXOACETAMIDE
N-(2-CHLOROPHENYL)-2-{1-[2-(MORPHOLIN-4-YL)-2-OXOETHYL]INDOL-3-YL}-2-OXOACETAMIDE
N-(2-chlorophenyl)-2-keto-2-[1-(2-keto-2-morpholino-ethyl)indol-3-yl]acetamide

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.661
Molar Refractivity: 113.3±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.60
ACD/LogD (pH 5.5): 3.02
ACD/BCF (pH 5.5): 115.85
ACD/KOC (pH 5.5): 1044.57
ACD/LogD (pH 7.4): 3.02
ACD/BCF (pH 7.4): 115.48
ACD/KOC (pH 7.4): 1041.23
Polar Surface Area: 81 Å2
Polarizability: 44.9±0.5 10-24cm3
Surface Tension: 55.8±7.0 dyne/cm
Molar Volume: 306.4±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) =  2.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  640.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  278.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.01E-014  (Modified Grain method)
    Subcooled liquid VP: 6.34E-012 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):  19.39
       log Kow used: 2.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  275.46 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.00E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.919E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.39  (KowWin est)
  Log Kaw used:  -17.388  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.778
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4353
   Biowin2 (Non-Linear Model)     :   0.0431
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9344  (months      )
   Biowin4 (Primary Survey Model) :   3.4691  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0917
   Biowin6 (MITI Non-Linear Model):   0.0028
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2721
 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):  8.45E-010 Pa (6.34E-012 mm Hg)
  Log Koa (Koawin est  ): 19.778
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.55E+003 
       Octanol/air (Koa) model:  1.47E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 209.3618 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.613 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  715.4
      Log Koc:  2.855 

 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 = 1.137 (BCF = 13.71)
       log Kow used: 2.39 (estimated)

 Volatilization from Water:
    Henry LC:  1E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.208E+016  hours   (5.034E+014 days)
    Half-Life from Model Lake : 1.318E+017  hours   (5.492E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.82  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.72  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       1.67e-007       1.23         1000       
   Water     16.1            1.44e+003    1000       
   Soil      83.8            2.88e+003    1000       
   Sediment  0.113           1.3e+004     0          
     Persistence Time: 2.27e+003 hr

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