ChemSpider 2D Image | ethanone, 1-(3,4-dihydro-1(2H)-quinolinyl)-2-[(5-methyl-4H-1,2,4-triazol-3-yl)thio]- | C14H16N4OS

ethanone, 1-(3,4-dihydro-1(2H)-quinolinyl)-2-[(5-methyl-4H-1,2,4-triazol-3-yl)thio]-

  • Molecular FormulaC14H16N4OS
  • Average mass288.368 Da
  • Monoisotopic mass288.104492 Da
  • ChemSpider ID624129

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

1-(3,4-Dihydro-1(2H)-chinolinyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanon [German] [ACD/IUPAC Name]
1-(3,4-Dihydro-1(2H)-quinoléinyl)-2-[(5-méthyl-1H-1,2,4-triazol-3-yl)sulfanyl]éthanone [French] [ACD/IUPAC Name]
1-(3,4-Dihydro-1(2H)-quinolinyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone [ACD/IUPAC Name]
1-(3,4-Dihydroquinolin-1(2H)-yl)-2-[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethanone
Ethanone, 1-(3,4-dihydro-1(2H)-quinolinyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)thio]- [ACD/Index Name]
ethanone, 1-(3,4-dihydro-1(2H)-quinolinyl)-2-[(5-methyl-4H-1,2,4-triazol-3-yl)thio]-
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
1-{[(5-methyl-4H-1,2,4-triazol-3-yl)thio]acetyl}-1,2,3,4-tetrahydroquinoline
2-(3,4-dihydro-1(2H)-quinolinyl)-2-oxoethyl 5-methyl-4H-1,2,4-triazol-3-yl sulfide
2-(5-methyl(4H-1,2,4-triazol-3-ylthio))-1-(1,2,3,4-tetrahydroquinolyl)ethan-1-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AP-906/42064648 [DBID]
ZINC00111692 [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: 599.3±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.2±3.0 kJ/mol
    Flash Point: 316.2±32.9 °C
    Index of Refraction: 1.666
    Molar Refractivity: 78.7±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.75
    ACD/LogD (pH 5.5): 2.31
    ACD/BCF (pH 5.5): 33.26
    ACD/KOC (pH 5.5): 427.54
    ACD/LogD (pH 7.4): 2.30
    ACD/BCF (pH 7.4): 33.14
    ACD/KOC (pH 7.4): 425.95
    Polar Surface Area: 87 Å2
    Polarizability: 31.2±0.5 10-24cm3
    Surface Tension: 73.9±5.0 dyne/cm
    Molar Volume: 211.8±5.0 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) =  1.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.12E-009  (Modified Grain method)
    Subcooled liquid VP: 8.59E-008 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):  311.1
       log Kow used: 1.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1699.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.45E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.366E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.95  (KowWin est)
  Log Kaw used:  -11.652  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.602
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9298
   Biowin2 (Non-Linear Model)     :   0.9404
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3580  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5001  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0884
   Biowin6 (MITI Non-Linear Model):   0.0340
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8211
 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):  1.15E-005 Pa (8.59E-008 mm Hg)
  Log Koa (Koawin est  ): 13.602
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.262 
       Octanol/air (Koa) model:  9.82 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.904 
       Mackay model           :  0.954 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.0992 E-12 cm3/molecule-sec
      Half-Life =     0.381 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.568 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.929 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.226E+004
      Log Koc:  4.088 

 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 = 0.800 (BCF = 6.311)
       log Kow used: 1.95 (estimated)

 Volatilization from Water:
    Henry LC:  5.45E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.824E+010  hours   (7.601E+008 days)
    Half-Life from Model Lake :  1.99E+011  hours   (8.292E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.20  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.11  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       7.9e-006        9.14         1000       
   Water     24              900          1000       
   Soil      76              1.8e+003     1000       
   Sediment  0.0873          8.1e+003     0          
     Persistence Time: 1.4e+003 hr

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