ChemSpider 2D Image | 2-[(4-Allyl-5-{[(5-chloro-8-quinolinyl)oxy]methyl}-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide | C17H16ClN5O2S

2-[(4-Allyl-5-{[(5-chloro-8-quinolinyl)oxy]methyl}-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide

  • Molecular FormulaC17H16ClN5O2S
  • Average mass389.859 Da
  • Monoisotopic mass389.071320 Da
  • ChemSpider ID1048944

More details:

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

2-[(4-Allyl-5-{[(5-chlor-8-chinolinyl)oxy]methyl}-4H-1,2,4-triazol-3-yl)sulfanyl]acetamid [German] [ACD/IUPAC Name]
2-[(4-Allyl-5-{[(5-chloro-8-quinoléinyl)oxy]méthyl}-4H-1,2,4-triazol-3-yl)sulfanyl]acétamide [French] [ACD/IUPAC Name]
2-[(4-Allyl-5-{[(5-chloro-8-quinolinyl)oxy]methyl}-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide [ACD/IUPAC Name]
2-[(4-Allyl-5-{[(5-chloroquinolin-8-yl)oxy]methyl}-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide
Acetamide, 2-[[5-[[(5-chloro-8-quinolinyl)oxy]methyl]-4-(2-propen-1-yl)-4H-1,2,4-triazol-3-yl]thio]- [ACD/Index Name]
2-[(4-allyl-5-{[(5-chloro-8-quinolinyl)oxy]methyl}-4H-1,2,4-triazol-3-yl)thio]acetamide
2-[[5-[(5-chloroquinolin-8-yl)oxymethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
2-[4-Allyl-5-(5-chloro-quinolin-8-yloxymethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
2-{[5-{[(5-chloroquinolin-8-yl)oxy]methyl}-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
690246-52-7 [RN]

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

ZINC01058151 [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: 682.5±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 100.1±3.0 kJ/mol
    Flash Point: 366.6±34.3 °C
    Index of Refraction: 1.689
    Molar Refractivity: 102.7±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 2.43
    ACD/LogD (pH 5.5): 2.19
    ACD/BCF (pH 5.5): 27.27
    ACD/KOC (pH 5.5): 370.92
    ACD/LogD (pH 7.4): 2.19
    ACD/BCF (pH 7.4): 27.28
    ACD/KOC (pH 7.4): 371.04
    Polar Surface Area: 121 Å2
    Polarizability: 40.7±0.5 10-24cm3
    Surface Tension: 58.0±7.0 dyne/cm
    Molar Volume: 269.1±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) =  2.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  581.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.04E-013  (Modified Grain method)
    Subcooled liquid VP: 2.28E-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):  34.01
       log Kow used: 2.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  956.75 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.57E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.213E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.36  (KowWin est)
  Log Kaw used:  -17.455  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.815
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7216
   Biowin2 (Non-Linear Model)     :   0.5979
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0187  (months      )
   Biowin4 (Primary Survey Model) :   3.4025  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0169
   Biowin6 (MITI Non-Linear Model):   0.0049
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6091
 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):  3.04E-008 Pa (2.28E-010 mm Hg)
  Log Koa (Koawin est  ): 19.815
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  98.7 
       Octanol/air (Koa) model:  1.6E+007 
   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 =  56.7328 E-12 cm3/molecule-sec
      Half-Life =     0.189 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.262 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    :  7.36E+005
      Log Koc:  5.867 

 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 = 1.119 (BCF = 13.14)
       log Kow used: 2.36 (estimated)

 Volatilization from Water:
    Henry LC:  8.57E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.349E+016  hours   (5.621E+014 days)
    Half-Life from Model Lake : 1.472E+017  hours   (6.131E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.76  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.66  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       3.43e-009       3.78         1000       
   Water     16.5            1.44e+003    1000       
   Soil      83.4            2.88e+003    1000       
   Sediment  0.11            1.3e+004     0          
     Persistence Time: 2.24e+003 hr

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