ChemSpider 2D Image | 2,4-Dichloro-N-{[5-({2-[(4-isopropylphenyl)amino]-2-oxoethyl}sulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}benzamide | C22H23Cl2N5O2S

2,4-Dichloro-N-{[5-({2-[(4-isopropylphenyl)amino]-2-oxoethyl}sulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}benzamide

  • Molecular FormulaC22H23Cl2N5O2S
  • Average mass492.421 Da
  • Monoisotopic mass491.094940 Da
  • ChemSpider ID857598

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

2,4-Dichlor-N-{[5-({2-[(4-isopropylphenyl)amino]-2-oxoethyl}sulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}benzamid [German] [ACD/IUPAC Name]
2,4-Dichloro-N-{[5-({2-[(4-isopropylphenyl)amino]-2-oxoethyl}sulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}benzamide [ACD/IUPAC Name]
2,4-Dichloro-N-{[5-({2-[(4-isopropylphényl)amino]-2-oxoéthyl}sulfanyl)-4-méthyl-4H-1,2,4-triazol-3-yl]méthyl}benzamide [French] [ACD/IUPAC Name]
Benzamide, 2,4-dichloro-N-[[4-methyl-5-[[2-[[4-(1-methylethyl)phenyl]amino]-2-oxoethyl]thio]-4H-1,2,4-triazol-3-yl]methyl]- [ACD/Index Name]
2,4-dichloro-N-({4-methyl-5-[(2-oxo-2-{[4-(propan-2-yl)phenyl]amino}ethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)benzamide
2,4-dichloro-N-[(5-{[2-(4-isopropylanilino)-2-oxoethyl]thio}-4-methyl-4H-1,2,4-triazol-3-yl)methyl]benzamide
2,4-dichloro-N-[[4-methyl-5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
2,4-Dichloro-N-{5-[(4-isopropyl-phenylcarbamoyl)-methylsulfanyl]-4-methyl-4H-[1,2,4]triazol-3-ylmethyl}-benzamide
724436-85-5 [RN]
AC1LKF2U
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AP-828/42182054 [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: 1.656
    Molar Refractivity: 130.6±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.75
    ACD/LogD (pH 5.5): 4.42
    ACD/BCF (pH 5.5): 1346.84
    ACD/KOC (pH 5.5): 6047.21
    ACD/LogD (pH 7.4): 4.42
    ACD/BCF (pH 7.4): 1346.85
    ACD/KOC (pH 7.4): 6047.25
    Polar Surface Area: 114 Å2
    Polarizability: 51.8±0.5 10-24cm3
    Surface Tension: 50.6±7.0 dyne/cm
    Molar Volume: 355.6±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) =  4.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  705.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  308.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.99E-017  (Modified Grain method)
    Subcooled liquid VP: 1.2E-013 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):  0.05674
       log Kow used: 4.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.62771 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.82E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.124E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.86  (KowWin est)
  Log Kaw used:  -15.396  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.256
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6232
   Biowin2 (Non-Linear Model)     :   0.1135
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5145  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1489  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4445
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0737
 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):  1.6E-011 Pa (1.2E-013 mm Hg)
  Log Koa (Koawin est  ): 20.256
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.88E+005 
       Octanol/air (Koa) model:  4.43E+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 =  33.1252 E-12 cm3/molecule-sec
      Half-Life =     0.323 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.875 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    :  6.522E+005
      Log Koc:  5.814 

 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 = 3.041 (BCF = 1100)
       log Kow used: 4.86 (estimated)

 Volatilization from Water:
    Henry LC:  9.82E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.323E+014  hours   (5.513E+012 days)
    Half-Life from Model Lake : 1.443E+015  hours   (6.014E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              72.78  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    72.13  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       0.000257        7.75         1000       
   Water     3.13            4.32e+003    1000       
   Soil      85.8            8.64e+003    1000       
   Sediment  11.1            3.89e+004    0          
     Persistence Time: 9.12e+003 hr

    Click to predict properties on the Chemicalize site


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