ChemSpider 2D Image | ethanone, 1-[3-[3-mercapto-5-(2-quinolinyl)-4H-1,2,4-triazol-4-yl]phenyl]- | C19H14N4OS

ethanone, 1-[3-[3-mercapto-5-(2-quinolinyl)-4H-1,2,4-triazol-4-yl]phenyl]-

  • Molecular FormulaC19H14N4OS
  • Average mass346.406 Da
  • Monoisotopic mass346.088837 Da
  • ChemSpider ID1441128

More details:

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

1-{3-[3-(2-Chinolinyl)-5-thioxo-1,5-dihydro-4H-1,2,4-triazol-4-yl]phenyl}ethanon [German] [ACD/IUPAC Name]
1-{3-[3-(2-Quinoléinyl)-5-thioxo-1,5-dihydro-4H-1,2,4-triazol-4-yl]phényl}éthanone [French] [ACD/IUPAC Name]
1-{3-[3-(2-Quinolinyl)-5-thioxo-1,5-dihydro-4H-1,2,4-triazol-4-yl]phenyl}ethanone [ACD/IUPAC Name]
Ethanone, 1-[3-[1,5-dihydro-3-(2-quinolinyl)-5-thioxo-4H-1,2,4-triazol-4-yl]phenyl]- [ACD/Index Name]
ethanone, 1-[3-[3-mercapto-5-(2-quinolinyl)-4H-1,2,4-triazol-4-yl]phenyl]-
1-[3-(3-Mercapto-5-quinolin-2-yl-[1,2,4]triazol-4-yl)-phenyl]-ethanone
1-[3-(3-quinolin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)phenyl]ethanone
1-[3-(3-Quinolin-2-yl-5-thioxo-1,5-dihydro-[1,2,4]triazol-4-yl)-phenyl]-ethanone
1-{3-[3-(quinolin-2-yl)-5-sulfanyl-4H-1,2,4-triazol-4-yl]phenyl}ethanone
1-{3-[3-(quinolin-2-yl)-5-thioxo-1,5-dihydro-4H-1,2,4-triazol-4-yl]phenyl}ethanone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3841/0163129 [DBID]
ZINC02226839 [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: 544.6±56.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.3±3.0 kJ/mol
    Flash Point: 283.1±31.8 °C
    Index of Refraction: 1.725
    Molar Refractivity: 101.0±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.64
    ACD/LogD (pH 5.5): 1.09
    ACD/BCF (pH 5.5): 1.68
    ACD/KOC (pH 5.5): 18.14
    ACD/LogD (pH 7.4): 0.68
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 6.99
    Polar Surface Area: 90 Å2
    Polarizability: 40.0±0.5 10-24cm3
    Surface Tension: 53.9±7.0 dyne/cm
    Molar Volume: 254.4±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):  593.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  256.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.33E-013  (Modified Grain method)
    Subcooled liquid VP: 1.11E-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):  0.6487
       log Kow used: 4.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.8548 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.98E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.340E-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:  -11.914  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.604
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7996
   Biowin2 (Non-Linear Model)     :   0.5813
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3570  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5312  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0085
   Biowin6 (MITI Non-Linear Model):   0.0106
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1576
 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):  1.48E-008 Pa (1.11E-010 mm Hg)
  Log Koa (Koawin est  ): 16.604
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  203 
       Octanol/air (Koa) model:  9.86E+003 
   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 = 150.4315 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.853 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    :  6677
      Log Koc:  3.825 

 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 = 2.068 (BCF = 117)
       log Kow used: 4.69 (estimated)

 Volatilization from Water:
    Henry LC:  2.98E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.657E+010  hours   (1.524E+009 days)
    Half-Life from Model Lake : 3.989E+011  hours   (1.662E+010 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       0.00263         1.71         1000       
   Water     9.63            900          1000       
   Soil      79.3            1.8e+003     1000       
   Sediment  11.1            8.1e+003     0          
     Persistence Time: 2.01e+003 hr

    Click to predict properties on the Chemicalize site


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