ChemSpider 2D Image | 2-({4-Allyl-5-[(2-methylphenoxy)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-1-(3,4-dihydro-1(2H)-quinolinyl)ethanone | C24H26N4O2S

2-({4-Allyl-5-[(2-methylphenoxy)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-1-(3,4-dihydro-1(2H)-quinolinyl)ethanone

  • Molecular FormulaC24H26N4O2S
  • Average mass434.554 Da
  • Monoisotopic mass434.177643 Da
  • ChemSpider ID12943009

More details:

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

2-({4-Allyl-5-[(2-methylphenoxy)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-1-(3,4-dihydro-1(2H)-chinolinyl)ethanon [German] [ACD/IUPAC Name]
2-({4-Allyl-5-[(2-méthylphénoxy)méthyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-1-(3,4-dihydro-1(2H)-quinoléinyl)éthanone [French] [ACD/IUPAC Name]
2-({4-Allyl-5-[(2-methylphenoxy)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-1-(3,4-dihydro-1(2H)-quinolinyl)ethanone [ACD/IUPAC Name]
2-({4-Allyl-5-[(2-methylphenoxy)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-1-(3,4-dihydroquinolin-1(2H)-yl)ethanone
Ethanone, 1-(3,4-dihydro-1(2H)-quinolinyl)-2-[[5-[(2-methylphenoxy)methyl]-4-(2-propen-1-yl)-4H-1,2,4-triazol-3-yl]thio]- [ACD/Index Name]
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-[(2-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
1-(3,4-dihydro-2H-quinolin-1-yl)-2-{[5-(2-methylphenoxymethyl)-4-(prop-2-en-1-yl)-1,2,4-triazol-3-yl]sulfanyl}ethanone
1-(3,4-dihydroquinolin-1(2H)-yl)-2-({5-[(2-methylphenoxy)methyl]-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl}sulfanyl)ethanone
1-[({4-allyl-5-[(2-methylphenoxy)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetyl]-1,2,3,4-tetrahydroquinoline
2-({5-[(2-methylphenoxy)methyl]-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl}sulfanyl)-1-(1,2,3,4-tetrahydroquinolin-1-yl)ethan-1-one
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 691.4±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 101.3±3.0 kJ/mol
    Flash Point: 371.9±34.3 °C
    Index of Refraction: 1.639
    Molar Refractivity: 126.7±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 5.80
    ACD/LogD (pH 5.5): 4.69
    ACD/BCF (pH 5.5): 2145.38
    ACD/KOC (pH 5.5): 8438.76
    ACD/LogD (pH 7.4): 4.69
    ACD/BCF (pH 7.4): 2145.52
    ACD/KOC (pH 7.4): 8439.33
    Polar Surface Area: 86 Å2
    Polarizability: 50.2±0.5 10-24cm3
    Surface Tension: 48.4±7.0 dyne/cm
    Molar Volume: 352.1±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) =  5.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  577.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.02E-012  (Modified Grain method)
    Subcooled liquid VP: 2.77E-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):  0.07752
       log Kow used: 5.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.18432 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.29E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.524E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.13  (KowWin est)
  Log Kaw used:  -12.526  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.656
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9921
   Biowin2 (Non-Linear Model)     :   0.9494
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9768  (months      )
   Biowin4 (Primary Survey Model) :   3.3663  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1062
   Biowin6 (MITI Non-Linear Model):   0.0046
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2267
 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):  3.69E-008 Pa (2.77E-010 mm Hg)
  Log Koa (Koawin est  ): 17.656
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  81.2 
       Octanol/air (Koa) model:  1.11E+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 =  87.3915 E-12 cm3/molecule-sec
      Half-Life =     0.122 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.469 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   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    :  2.155E+006
      Log Koc:  6.333 

 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 = 3.250 (BCF = 1779)
       log Kow used: 5.13 (estimated)

 Volatilization from Water:
    Henry LC:  7.29E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.674E+011  hours   (6.976E+009 days)
    Half-Life from Model Lake : 1.826E+012  hours   (7.61E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              81.42  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.72  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       0.000145        2.6          1000       
   Water     5.64            1.44e+003    1000       
   Soil      71.6            2.88e+003    1000       
   Sediment  22.8            1.3e+004     0          
     Persistence Time: 3.66e+003 hr

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