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Search term: MF = 'C_{20}H_{17}N_{5}O'
ChemSpider 2D Image | 2-(4-Ethylphenyl)-N-(4H-1,2,4-triazol-4-yl)-4-quinolinecarboxamide | C20H17N5O

2-(4-Ethylphenyl)-N-(4H-1,2,4-triazol-4-yl)-4-quinolinecarboxamide

  • Molecular FormulaC20H17N5O
  • Average mass343.382 Da
  • Monoisotopic mass343.143311 Da
  • ChemSpider ID758599

More details:

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

2-(4-Ethylphenyl)-N-(4H-1,2,4-triazol-4-yl)-4-chinolincarboxamid [German] [ACD/IUPAC Name]
2-(4-Éthylphényl)-N-(4H-1,2,4-triazol-4-yl)-4-quinoléinecarboxamide [French] [ACD/IUPAC Name]
2-(4-Ethylphenyl)-N-(4H-1,2,4-triazol-4-yl)-4-quinolinecarboxamide [ACD/IUPAC Name]
4-Quinolinecarboxamide, 2-(4-ethylphenyl)-N-4H-1,2,4-triazol-4-yl- [ACD/Index Name]
[2-(4-ethylphenyl)(4-quinolyl)]-N-(1,2,4-triazol-4-yl)carboxamide
2-(4-ethylphenyl)-N-(1,2,4-triazol-4-yl)cinchoninamide
2-(4-ethylphenyl)-N-(1,2,4-triazol-4-yl)quinoline-4-carboxamide
2-(4-ethylphenyl)-N-(4H-1,2,4-triazol-4-yl)quinoline-4-carboxamide
2-(4-ethylphenyl)-N-4H-1,2,4-triazol-4-yl-4-quinolinecarboxamide
2-(4-Ethyl-phenyl)-quinoline-4-carboxylic acid [1,2,4]triazol-4-ylamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/11987023 [DBID]
MLS000532883 [DBID]
SMR000140321 [DBID]
ZINC00433756 [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: 1.686
    Molar Refractivity: 101.4±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.23
    ACD/LogD (pH 5.5): 2.21
    ACD/BCF (pH 5.5): 26.70
    ACD/KOC (pH 5.5): 343.98
    ACD/LogD (pH 7.4): 1.10
    ACD/BCF (pH 7.4): 2.08
    ACD/KOC (pH 7.4): 26.81
    Polar Surface Area: 73 Å2
    Polarizability: 40.2±0.5 10-24cm3
    Surface Tension: 52.9±7.0 dyne/cm
    Molar Volume: 266.5±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) =  3.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  577.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.02E-012  (Modified Grain method)
    Subcooled liquid VP: 2.78E-010 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):  12.63
       log Kow used: 3.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  95.012 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.91E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.649E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.20  (KowWin est)
  Log Kaw used:  -15.107  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.307
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6387
   Biowin2 (Non-Linear Model)     :   0.2158
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3655  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2838  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2743
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4150
 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):  3.71E-008 Pa (2.78E-010 mm Hg)
  Log Koa (Koawin est  ): 18.307
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  80.9 
       Octanol/air (Koa) model:  4.98E+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 =  13.3386 E-12 cm3/molecule-sec
      Half-Life =     0.802 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.623 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    :  1.579E+006
      Log Koc:  6.198 

 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 = 1.762 (BCF = 57.8)
       log Kow used: 3.20 (estimated)

 Volatilization from Water:
    Henry LC:  1.91E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.68E+013  hours   (2.367E+012 days)
    Half-Life from Model Lake : 6.197E+014  hours   (2.582E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               7.80  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.66  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       7.75e-007       19.2         1000       
   Water     12.2            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  0.438           8.1e+003     0          
     Persistence Time: 1.81e+003 hr

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