ChemSpider 2D Image | 2-(2-Chlorophenyl)-8-methyl-N-(4H-1,2,4-triazol-4-yl)-4-quinolinecarboxamide | C19H14ClN5O

2-(2-Chlorophenyl)-8-methyl-N-(4H-1,2,4-triazol-4-yl)-4-quinolinecarboxamide

  • Molecular FormulaC19H14ClN5O
  • Average mass363.800 Da
  • Monoisotopic mass363.088684 Da
  • ChemSpider ID1059233

More details:

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

2-(2-Chlorophényl)-8-méthyl-N-(4H-1,2,4-triazol-4-yl)-4-quinoléinecarboxamide [French] [ACD/IUPAC Name]
2-(2-Chlorophenyl)-8-methyl-N-(4H-1,2,4-triazol-4-yl)-4-quinolinecarboxamide [ACD/IUPAC Name]
2-(2-chlorophenyl)-8-methyl-N-(4H-1,2,4-triazol-4-yl)quinoline-4-carboxamide
2-(2-Chlorphenyl)-8-methyl-N-(4H-1,2,4-triazol-4-yl)-4-chinolincarboxamid [German] [ACD/IUPAC Name]
4-Quinolinecarboxamide, 2-(2-chlorophenyl)-8-methyl-N-4H-1,2,4-triazol-4-yl- [ACD/Index Name]
2-(2-chlorophenyl)-8-methyl-N-(1,2,4-triazol-4-yl)quinoline-4-carboxamide
2-(2-chlorophenyl)-8-methyl-N-4H-1,2,4-triazol-4-yl-4-quinolinecarboxamide
774588-73-7 [RN]
MFCD05999673

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

ZINC01073358 [DBID]

    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: 1.709
    Molar Refractivity: 101.4±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.18
    ACD/LogD (pH 5.5): 2.62
    ACD/BCF (pH 5.5): 54.92
    ACD/KOC (pH 5.5): 576.52
    ACD/LogD (pH 7.4): 1.50
    ACD/BCF (pH 7.4): 4.16
    ACD/KOC (pH 7.4): 43.72
    Polar Surface Area: 73 Å2
    Polarizability: 40.2±0.5 10-24cm3
    Surface Tension: 55.5±7.0 dyne/cm
    Molar Volume: 259.7±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) =  3.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  584.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.11E-013  (Modified Grain method)
    Subcooled liquid VP: 1.82E-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):  7.028
       log Kow used: 3.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  70.467 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.162E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.35  (KowWin est)
  Log Kaw used:  -15.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.709
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4466
   Biowin2 (Non-Linear Model)     :   0.0267
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1138  (months      )
   Biowin4 (Primary Survey Model) :   3.0890  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2404
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8923
 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):  2.43E-008 Pa (1.82E-010 mm Hg)
  Log Koa (Koawin est  ): 18.709
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  124 
       Octanol/air (Koa) model:  1.26E+006 
   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 =  12.7714 E-12 cm3/molecule-sec
      Half-Life =     0.837 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.050 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    :  1.379E+006
      Log Koc:  6.140 

 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 = 1.880 (BCF = 75.86)
       log Kow used: 3.35 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.044E+014  hours   (4.349E+012 days)
    Half-Life from Model Lake : 1.139E+015  hours   (4.744E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              10.04  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.88  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       4.35e-007       20.1         1000       
   Water     9.51            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.561           1.3e+004     0          
     Persistence Time: 2.8e+003 hr

    Click to predict properties on the Chemicalize site


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