ChemSpider 2D Image | 2-[(5-{2-[(2-Chlorophenyl)amino]-2-oxoethyl}-4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(1-naphthyl)acetamide | C23H20ClN5O2S

2-[(5-{2-[(2-Chlorophenyl)amino]-2-oxoethyl}-4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(1-naphthyl)acetamide

  • Molecular FormulaC23H20ClN5O2S
  • Average mass465.955 Da
  • Monoisotopic mass465.102631 Da
  • ChemSpider ID2246004

More details:

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

2-[(5-{2-[(2-Chlorophenyl)amino]-2-oxoethyl}-4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(1-naphthyl)acetamide [ACD/IUPAC Name]
2-[(5-{2-[(2-Chlorophényl)amino]-2-oxoéthyl}-4-méthyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(1-naphtyl)acétamide [French] [ACD/IUPAC Name]
2-[(5-{2-[(2-Chlorphenyl)amino]-2-oxoethyl}-4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(1-naphthyl)acetamid [German] [ACD/IUPAC Name]
4H-1,2,4-Triazole-3-acetamide, N-(2-chlorophenyl)-4-methyl-5-[[2-(1-naphthalenylamino)-2-oxoethyl]thio]- [ACD/Index Name]
2-[(5-{2-[(2-chlorophenyl)amino]-2-oxoethyl}-4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(naphthalen-1-yl)acetamide
2-[(5-{2-[(2-chlorophenyl)amino]-2-oxoethyl}-4-methyl-4H-1,2,4-triazol-3-yl)thio]-N-1-naphthylacetamide
831205-61-9 [RN]
N-(2-Chloro-phenyl)-2-[4-methyl-5-(naphthalen-1-ylcarbamoylmethylsulfanyl)-4H-[1,2,4]triazol-3-yl]-acetamide
N-(2-chlorophenyl)-2-[4-methyl-5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide

    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: 1.691
    Molar Refractivity: 128.5±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.11
    ACD/LogD (pH 5.5): 4.03
    ACD/BCF (pH 5.5): 685.04
    ACD/KOC (pH 5.5): 3727.37
    ACD/LogD (pH 7.4): 4.03
    ACD/BCF (pH 7.4): 685.05
    ACD/KOC (pH 7.4): 3727.43
    Polar Surface Area: 114 Å2
    Polarizability: 50.9±0.5 10-24cm3
    Surface Tension: 56.1±7.0 dyne/cm
    Molar Volume: 335.6±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) =  3.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  729.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  319.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.26E-017  (Modified Grain method)
    Subcooled liquid VP: 2.65E-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):  1.916
       log Kow used: 3.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.096494 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.44E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.032E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.27  (KowWin est)
  Log Kaw used:  -16.462  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.732
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8183
   Biowin2 (Non-Linear Model)     :   0.5833
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7796  (months      )
   Biowin4 (Primary Survey Model) :   3.3525  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3301
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9270
 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):  3.53E-012 Pa (2.65E-014 mm Hg)
  Log Koa (Koawin est  ): 19.732
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.49E+005 
       Octanol/air (Koa) model:  1.32E+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 = 147.5735 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.870 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    :  2.95E+006
      Log Koc:  6.470 

 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 = 1.815 (BCF = 65.38)
       log Kow used: 3.27 (estimated)

 Volatilization from Water:
    Henry LC:  8.44E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.497E+015  hours   (6.239E+013 days)
    Half-Life from Model Lake : 1.634E+016  hours   (6.806E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               8.76  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.62  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       0.000356        1.74         1000       
   Water     9.76            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.471           1.3e+004     0          
     Persistence Time: 2.76e+003 hr

    Click to predict properties on the Chemicalize site


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