ChemSpider 2D Image | 2-[5-({2-[(2,4-Dichlorophenyl)amino]-2-oxoethyl}sulfanyl)-4-ethyl-4H-1,2,4-triazol-3-yl]-N-(2-ethylphenyl)acetamide | C22H23Cl2N5O2S

2-[5-({2-[(2,4-Dichlorophenyl)amino]-2-oxoethyl}sulfanyl)-4-ethyl-4H-1,2,4-triazol-3-yl]-N-(2-ethylphenyl)acetamide

  • Molecular FormulaC22H23Cl2N5O2S
  • Average mass492.421 Da
  • Monoisotopic mass491.094940 Da
  • ChemSpider ID1659718

More details:

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

2-[5-({2-[(2,4-Dichlorophenyl)amino]-2-oxoethyl}sulfanyl)-4-ethyl-4H-1,2,4-triazol-3-yl]-N-(2-ethylphenyl)acetamide [ACD/IUPAC Name]
2-[5-({2-[(2,4-Dichlorophényl)amino]-2-oxoéthyl}sulfanyl)-4-éthyl-4H-1,2,4-triazol-3-yl]-N-(2-éthylphényl)acétamide [French] [ACD/IUPAC Name]
2-[5-({2-[(2,4-Dichlorphenyl)amino]-2-oxoethyl}sulfanyl)-4-ethyl-4H-1,2,4-triazol-3-yl]-N-(2-ethylphenyl)acetamid [German] [ACD/IUPAC Name]
4H-1,2,4-Triazole-3-acetamide, 5-[[2-[(2,4-dichlorophenyl)amino]-2-oxoethyl]thio]-4-ethyl-N-(2-ethylphenyl)- [ACD/Index Name]
2-[5-({2-[(2,4-dichlorophenyl)amino]-2-oxoethyl}thio)-4-ethyl-4H-1,2,4-triazol-3-yl]-N-(2-ethylphenyl)acetamide
2-[5-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(2-ethylphenyl)acetamide
2-{5-[(2,4-Dichloro-phenylcarbamoyl)-methylsulfanyl]-4-ethyl-4H-[1,2,4]triazol-3-yl}-N-(2-ethyl-phenyl)-acetamide
792942-12-2 [RN]

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

ZINC02867039 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.655
    Molar Refractivity: 130.8±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 5.39
    ACD/LogD (pH 5.5): 4.95
    ACD/BCF (pH 5.5): 3432.60
    ACD/KOC (pH 5.5): 11813.64
    ACD/LogD (pH 7.4): 4.95
    ACD/BCF (pH 7.4): 3432.17
    ACD/KOC (pH 7.4): 11812.17
    Polar Surface Area: 114 Å2
    Polarizability: 51.9±0.5 10-24cm3
    Surface Tension: 51.7±7.0 dyne/cm
    Molar Volume: 356.5±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) =  3.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  712.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  311.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.71E-017  (Modified Grain method)
    Subcooled liquid VP: 7.8E-014 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):  0.5527
       log Kow used: 3.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.029433 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.25E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.522E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.70  (KowWin est)
  Log Kaw used:  -15.292  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.992
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6779
   Biowin2 (Non-Linear Model)     :   0.1857
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4397  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0804  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4414
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1230
 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):  1.04E-011 Pa (7.8E-014 mm Hg)
  Log Koa (Koawin est  ): 18.992
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.88E+005 
       Octanol/air (Koa) model:  2.41E+006 
   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 =  24.6527 E-12 cm3/molecule-sec
      Half-Life =     0.434 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.206 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    :  2.602E+006
      Log Koc:  6.415 

 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 = 2.150 (BCF = 141.3)
       log Kow used: 3.70 (estimated)

 Volatilization from Water:
    Henry LC:  1.25E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.039E+014  hours   (4.331E+012 days)
    Half-Life from Model Lake : 1.134E+015  hours   (4.724E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              18.44  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.21  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       0.0006          10.4         1000       
   Water     4.44            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.844           3.89e+004    0          
     Persistence Time: 7.79e+003 hr

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