ChemSpider 2D Image | N-[2-(1H-Indol-3-yl)ethyl]-N'-(1-phenylethyl)ethanediamide | C20H21N3O2

N-[2-(1H-Indol-3-yl)ethyl]-N'-(1-phenylethyl)ethanediamide

  • Molecular FormulaC20H21N3O2
  • Average mass335.400 Da
  • Monoisotopic mass335.163391 Da
  • ChemSpider ID2204613

More details:






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

Ethanediamide, N1-[2-(1H-indol-3-yl)ethyl]-N2-(1-phenylethyl)- [ACD/Index Name]
N-[2-(1H-Indol-3-yl)ethyl]-N'-(1-phenylethyl)ethandiamid [German] [ACD/IUPAC Name]
N-[2-(1H-Indol-3-yl)ethyl]-N'-(1-phenylethyl)ethanediamide [ACD/IUPAC Name]
N-[2-(1H-Indol-3-yl)éthyl]-N'-(1-phényléthyl)éthanediamide [French] [ACD/IUPAC Name]
443325-74-4 [RN]
AC1MG6L4
AGN-PC-0K72NC
CHEMBL1491963
HMS2866M15
MLS001196302
More...

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

EU-0080579 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.637
    Molar Refractivity: 98.3±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.95
    ACD/LogD (pH 5.5): 2.81
    ACD/BCF (pH 5.5): 80.23
    ACD/KOC (pH 5.5): 803.02
    ACD/LogD (pH 7.4): 2.81
    ACD/BCF (pH 7.4): 80.22
    ACD/KOC (pH 7.4): 802.98
    Polar Surface Area: 74 Å2
    Polarizability: 39.0±0.5 10-24cm3
    Surface Tension: 54.1±3.0 dyne/cm
    Molar Volume: 274.0±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) =  2.87
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  608.54  (Adapted Stein & Brown method)
        Melting Pt (deg C):  263.30  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.08E-013  (Modified Grain method)
        Subcooled liquid VP: 4.41E-011 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):  26.84
           log Kow used: 2.87 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  441.75 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.45E-016  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.776E-015 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.87  (KowWin est)
      Log Kaw used:  -14.227  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  17.097
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.1909
       Biowin2 (Non-Linear Model)     :   0.9975
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.2967  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.7110  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.0341
       Biowin6 (MITI Non-Linear Model):   0.0267
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.1781
     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):  5.88E-009 Pa (4.41E-011 mm Hg)
      Log Koa (Koawin est  ): 17.097
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  510 
           Octanol/air (Koa) model:  3.07E+004 
       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 = 229.6062 E-12 cm3/molecule-sec
          Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.559 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    :  2.718E+004
          Log Koc:  4.434 
    
     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 = 1.510 (BCF = 32.36)
           log Kow used: 2.87 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.45E-016 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 7.395E+012  hours   (3.081E+011 days)
        Half-Life from Model Lake : 8.067E+013  hours   (3.361E+012 days)
    
     Removal In Wastewater Treatment:
        Total removal:               4.73  percent
        Total biodegradation:        0.12  percent
        Total sludge adsorption:     4.61  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       4.13e-005       1.12         1000       
       Water     13.4            900          1000       
       Soil      86.4            1.8e+003     1000       
       Sediment  0.23            8.1e+003     0          
         Persistence Time: 1.75e+003 hr
    
    
    
    
                        

    Click to predict properties on the Chemicalize site






    Advertisement