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

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

  • Molecular FormulaC17H18ClN5O2S2
  • Average mass423.940 Da
  • Monoisotopic mass423.059052 Da
  • ChemSpider ID12938278

More details:

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

2-({5-[(4-Chlorophenoxy)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}sulfanyl)-N-(4,5-dimethyl-1,3-thiazol-2-yl)acetamide [ACD/IUPAC Name]
2-({5-[(4-Chlorophénoxy)méthyl]-4-méthyl-4H-1,2,4-triazol-3-yl}sulfanyl)-N-(4,5-diméthyl-1,3-thiazol-2-yl)acétamide [French] [ACD/IUPAC Name]
2-({5-[(4-Chlorphenoxy)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}sulfanyl)-N-(4,5-dimethyl-1,3-thiazol-2-yl)acetamid [German] [ACD/IUPAC Name]
Acetamide, 2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-4H-1,2,4-triazol-3-yl]thio]-N-(4,5-dimethyl-2-thiazolyl)- [ACD/Index Name]
2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)acetamide
2-{[5-(4-chlorophenoxymethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl}-N-(4,5-dimethyl-1,3-thiazol-2-yl)acetamide
892705-60-1 [RN]

    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: 1.695
    Molar Refractivity: 111.3±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.58
    ACD/LogD (pH 5.5): 3.95
    ACD/BCF (pH 5.5): 589.80
    ACD/KOC (pH 5.5): 3330.96
    ACD/LogD (pH 7.4): 3.68
    ACD/BCF (pH 7.4): 318.54
    ACD/KOC (pH 7.4): 1798.96
    Polar Surface Area: 135 Å2
    Polarizability: 44.1±0.5 10-24cm3
    Surface Tension: 55.1±7.0 dyne/cm
    Molar Volume: 289.8±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) =  4.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  597.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  258.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.46E-013  (Modified Grain method)
    Subcooled liquid VP: 8.63E-011 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):  0.3289
       log Kow used: 4.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.3407 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.44E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.172E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.47  (KowWin est)
  Log Kaw used:  -17.001  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.471
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8147
   Biowin2 (Non-Linear Model)     :   0.7440
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7937  (months      )
   Biowin4 (Primary Survey Model) :   3.2162  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1111
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1422
 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-008 Pa (8.63E-011 mm Hg)
  Log Koa (Koawin est  ): 21.471
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  261 
       Octanol/air (Koa) model:  7.26E+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 =  19.3479 E-12 cm3/molecule-sec
      Half-Life =     0.553 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.634 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    :  1.825E+005
      Log Koc:  5.261 

 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 = 2.744 (BCF = 554.9)
       log Kow used: 4.47 (estimated)

 Volatilization from Water:
    Henry LC:  2.44E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.941E+015  hours   (2.059E+014 days)
    Half-Life from Model Lake :  5.39E+016  hours   (2.246E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              54.44  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    53.93  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       1.96e-008       13.3         1000       
   Water     7.74            1.44e+003    1000       
   Soil      85.1            2.88e+003    1000       
   Sediment  7.13            1.3e+004     0          
     Persistence Time: 3.08e+003 hr

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