ChemSpider 2D Image | 2-({5-[(4-Chlorophenoxy)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}sulfanyl)-N-(1,3-thiazol-2-yl)propanamide | C17H18ClN5O2S2

2-({5-[(4-Chlorophenoxy)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}sulfanyl)-N-(1,3-thiazol-2-yl)propanamide

  • Molecular FormulaC17H18ClN5O2S2
  • Average mass423.940 Da
  • Monoisotopic mass423.059052 Da
  • ChemSpider ID5001462

More details:

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

2-({5-[(4-Chlorophenoxy)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}sulfanyl)-N-(1,3-thiazol-2-yl)propanamide [ACD/IUPAC Name]
2-({5-[(4-Chlorophénoxy)méthyl]-4-éthyl-4H-1,2,4-triazol-3-yl}sulfanyl)-N-(1,3-thiazol-2-yl)propanamide [French] [ACD/IUPAC Name]
2-({5-[(4-Chlorphenoxy)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}sulfanyl)-N-(1,3-thiazol-2-yl)propanamid [German] [ACD/IUPAC Name]
Propanamide, 2-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl]thio]-N-2-thiazolyl- [ACD/Index Name]
2-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide
2-[5-(4-Chloro-phenoxymethyl)-4-ethyl-4H-[1,2,4]triazol-3-ylsulfanyl]-N-thiazol-2-yl-propionamide
2-{[5-(4-chlorophenoxymethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl}-N-(1,3-thiazol-2-yl)propanamide
879059-71-9 [RN]

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

ASN 15037069 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.693
    Molar Refractivity: 111.5±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.54
    ACD/LogD (pH 5.5): 3.90
    ACD/BCF (pH 5.5): 542.00
    ACD/KOC (pH 5.5): 3142.24
    ACD/LogD (pH 7.4): 3.65
    ACD/BCF (pH 7.4): 301.47
    ACD/KOC (pH 7.4): 1747.73
    Polar Surface Area: 135 Å2
    Polarizability: 44.2±0.5 10-24cm3
    Surface Tension: 56.6±7.0 dyne/cm
    Molar Volume: 290.6±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) =  4.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  590.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  254.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.1E-013  (Modified Grain method)
    Subcooled liquid VP: 1.31E-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):  0.4741
       log Kow used: 4.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.659 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.53E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.824E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.29  (KowWin est)
  Log Kaw used:  -16.841  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.131
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7054
   Biowin2 (Non-Linear Model)     :   0.4782
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9434  (months      )
   Biowin4 (Primary Survey Model) :   3.3533  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2279
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8350
 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):  1.75E-008 Pa (1.31E-010 mm Hg)
  Log Koa (Koawin est  ): 21.131
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  172 
       Octanol/air (Koa) model:  3.32E+008 
   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 =  33.9718 E-12 cm3/molecule-sec
      Half-Life =     0.315 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.778 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    :  2.177E+005
      Log Koc:  5.338 

 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 = 2.601 (BCF = 399.1)
       log Kow used: 4.29 (estimated)

 Volatilization from Water:
    Henry LC:  3.53E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.415E+015  hours   (1.423E+014 days)
    Half-Life from Model Lake : 3.725E+016  hours   (1.552E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              44.73  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    44.29  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       1.88e-008       7.56         1000       
   Water     8.08            1.44e+003    1000       
   Soil      87.1            2.88e+003    1000       
   Sediment  4.87            1.3e+004     0          
     Persistence Time: 3.01e+003 hr

    Click to predict properties on the Chemicalize site


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