ChemSpider 2D Image | 3-[3-(3,4-Dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[2-(1H-indol-3-yl)ethyl]propanamide | C23H24N4O4

3-[3-(3,4-Dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[2-(1H-indol-3-yl)ethyl]propanamide

  • Molecular FormulaC23H24N4O4
  • Average mass420.461 Da
  • Monoisotopic mass420.179749 Da
  • ChemSpider ID4471074

More details:

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

1,2,4-Oxadiazole-5-propanamide, 3-(3,4-dimethoxyphenyl)-N-[2-(1H-indol-3-yl)ethyl]- [ACD/Index Name]
3-[3-(3,4-Dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[2-(1H-indol-3-yl)ethyl]propanamid [German] [ACD/IUPAC Name]
3-[3-(3,4-Dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[2-(1H-indol-3-yl)ethyl]propanamide [ACD/IUPAC Name]
3-[3-(3,4-Diméthoxyphényl)-1,2,4-oxadiazol-5-yl]-N-[2-(1H-indol-3-yl)éthyl]propanamide [French] [ACD/IUPAC Name]
3-[3-(3,4-dimethoxyphenyl)(1,2,4-oxadiazol-5-yl)]-N-(2-indol-3-ylethyl)propanamide
3-[3-(3,4-Dimethoxy-phenyl)-[1,2,4]oxadiazol-5-yl]-N-[2-(1H-indol-3-yl)-ethyl]-propionamide
892678-41-0 [RN]
AC1NSKY9
AGN-PC-0LPWJN
AKOS000465557
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A4122/0175780 [DBID]
AP-853/43367997 [DBID]
ZINC06667849 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.616
    Molar Refractivity: 116.5±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 3.66
    ACD/LogD (pH 5.5): 3.11
    ACD/BCF (pH 5.5): 136.05
    ACD/KOC (pH 5.5): 1171.98
    ACD/LogD (pH 7.4): 3.11
    ACD/BCF (pH 7.4): 136.05
    ACD/KOC (pH 7.4): 1171.98
    Polar Surface Area: 102 Å2
    Polarizability: 46.2±0.5 10-24cm3
    Surface Tension: 53.3±3.0 dyne/cm
    Molar Volume: 333.4±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) =  2.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  643.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  279.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.9E-015  (Modified Grain method)
    Subcooled liquid VP: 5.17E-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):  7.597
       log Kow used: 2.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0468 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.43E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.753E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.90  (KowWin est)
  Log Kaw used:  -17.654  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.554
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1307
   Biowin2 (Non-Linear Model)     :   0.9954
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9498  (months      )
   Biowin4 (Primary Survey Model) :   3.4637  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0323
   Biowin6 (MITI Non-Linear Model):   0.0113
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4899
 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):  6.89E-010 Pa (5.17E-012 mm Hg)
  Log Koa (Koawin est  ): 20.554
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.35E+003 
       Octanol/air (Koa) model:  8.79E+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 = 253.8371 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.506 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    :  3.197E+005
      Log Koc:  5.505 

 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 = 1.534 (BCF = 34.22)
       log Kow used: 2.90 (estimated)

 Volatilization from Water:
    Henry LC:  5.43E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.211E+016  hours   (9.212E+014 days)
    Half-Life from Model Lake : 2.412E+017  hours   (1.005E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               4.92  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.81  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       9.67e-008       1.01         1000       
   Water     11.2            1.44e+003    1000       
   Soil      88.5            2.88e+003    1000       
   Sediment  0.223           1.3e+004     0          
     Persistence Time: 2.63e+003 hr

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