ChemSpider 2D Image | 2-[2-(5-Propyl-1,3,4-oxadiazol-2-yl)-1H-indol-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide | C22H19F3N4O2

2-[2-(5-Propyl-1,3,4-oxadiazol-2-yl)-1H-indol-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide

  • Molecular FormulaC22H19F3N4O2
  • Average mass428.407 Da
  • Monoisotopic mass428.145996 Da
  • ChemSpider ID21084034

More details:

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

1H-Indole-1-acetamide, 2-(5-propyl-1,3,4-oxadiazol-2-yl)-N-[3-(trifluoromethyl)phenyl]- [ACD/Index Name]
2-[2-(5-Propyl-1,3,4-oxadiazol-2-yl)-1H-indol-1-yl]-N-[3-(trifluormethyl)phenyl]acetamid [German] [ACD/IUPAC Name]
2-[2-(5-Propyl-1,3,4-oxadiazol-2-yl)-1H-indol-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide [ACD/IUPAC Name]
2-[2-(5-Propyl-1,3,4-oxadiazol-2-yl)-1H-indol-1-yl]-N-[3-(trifluorométhyl)phényl]acétamide [French] [ACD/IUPAC Name]
2-(2-(5-propyl-1,3,4-oxadiazol-2-yl)-1H-indol-1-yl)-N-(3-(trifluoromethyl)phenyl)acetamide
946381-77-7 [RN]

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: 1.611
Molar Refractivity: 109.1±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.48
ACD/LogD (pH 5.5): 4.09
ACD/BCF (pH 5.5): 761.64
ACD/KOC (pH 5.5): 4021.23
ACD/LogD (pH 7.4): 4.09
ACD/BCF (pH 7.4): 761.64
ACD/KOC (pH 7.4): 4021.23
Polar Surface Area: 73 Å2
Polarizability: 43.2±0.5 10-24cm3
Surface Tension: 44.3±7.0 dyne/cm
Molar Volume: 314.3±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) =  4.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  605.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.38E-013  (Modified Grain method)
    Subcooled liquid VP: 5.39E-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):  0.2029
       log Kow used: 4.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.039737 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.09E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.834E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.69  (KowWin est)
  Log Kaw used:  -13.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.041
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2880
   Biowin2 (Non-Linear Model)     :   0.0042
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6104  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0921  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2661
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7400
 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):  7.19E-009 Pa (5.39E-011 mm Hg)
  Log Koa (Koawin est  ): 18.041
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  417 
       Octanol/air (Koa) model:  2.7E+005 
   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 = 209.0444 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.614 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    :  9.213E+005
      Log Koc:  5.964 

 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 = 2.908 (BCF = 809.4)
       log Kow used: 4.69 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.112E+012  hours   (4.632E+010 days)
    Half-Life from Model Lake : 1.213E+013  hours   (5.054E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              65.52  percent
    Total biodegradation:        0.59  percent
    Total sludge adsorption:    64.93  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       4.97e-005       1.23         1000       
   Water     3.37            4.32e+003    1000       
   Soil      88.6            8.64e+003    1000       
   Sediment  8.06            3.89e+004    0          
     Persistence Time: 8.81e+003 hr

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