ChemSpider 2D Image | 2-{[5-(4-Acetamidophenyl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-cyclohexylacetamide | C19H25N5O2S

2-{[5-(4-Acetamidophenyl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-cyclohexylacetamide

  • Molecular FormulaC19H25N5O2S
  • Average mass387.499 Da
  • Monoisotopic mass387.172882 Da
  • ChemSpider ID1636985

More details:

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

2-{[5-(4-Acetamidophenyl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-cyclohexylacetamid [German] [ACD/IUPAC Name]
2-{[5-(4-Acetamidophenyl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-cyclohexylacetamide [ACD/IUPAC Name]
2-{[5-(4-Acétamidophényl)-4-méthyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-cyclohexylacétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[[5-[4-(acetylamino)phenyl]-4-methyl-4H-1,2,4-triazol-3-yl]thio]-N-cyclohexyl- [ACD/Index Name]
2-({5-[4-(acetylamino)phenyl]-4-methyl-4H-1,2,4-triazol-3-yl}sulfanyl)-N-cyclohexylacetamide
2-({5-[4-(acetylamino)phenyl]-4-methyl-4H-1,2,4-triazol-3-yl}thio)-N-cyclohexylacetamide
2-[[5-(4-acetamidophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide
2-[5-(4-Acetylamino-phenyl)-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl]-N-cyclohexyl-acetamide
693236-85-0 [RN]

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

ZINC02836240 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.666
    Molar Refractivity: 107.8±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.10
    ACD/LogD (pH 5.5): 2.34
    ACD/BCF (pH 5.5): 35.37
    ACD/KOC (pH 5.5): 446.79
    ACD/LogD (pH 7.4): 2.34
    ACD/BCF (pH 7.4): 35.37
    ACD/KOC (pH 7.4): 446.82
    Polar Surface Area: 114 Å2
    Polarizability: 42.7±0.5 10-24cm3
    Surface Tension: 53.2±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) =  2.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  644.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  280.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.4E-015  (Modified Grain method)
    Subcooled liquid VP: 4.9E-012 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):  24.8
       log Kow used: 2.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1129.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.03E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.521E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.54  (KowWin est)
  Log Kaw used:  -14.484  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.024
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9834
   Biowin2 (Non-Linear Model)     :   0.9473
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2344  (months      )
   Biowin4 (Primary Survey Model) :   3.6995  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0068
   Biowin6 (MITI Non-Linear Model):   0.0075
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3752
 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):  6.53E-010 Pa (4.9E-012 mm Hg)
  Log Koa (Koawin est  ): 17.024
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.59E+003 
       Octanol/air (Koa) model:  2.59E+004 
   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 =  39.2711 E-12 cm3/molecule-sec
      Half-Life =     0.272 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.268 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    :  2.126E+004
      Log Koc:  4.328 

 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 = 1.255 (BCF = 18.01)
       log Kow used: 2.54 (estimated)

 Volatilization from Water:
    Henry LC:  8.03E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.435E+013  hours   (5.98E+011 days)
    Half-Life from Model Lake : 1.566E+014  hours   (6.524E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               3.21  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.11  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       0.000166        6.54         1000       
   Water     14.2            1.44e+003    1000       
   Soil      85.7            2.88e+003    1000       
   Sediment  0.131           1.3e+004     0          
     Persistence Time: 2.4e+003 hr

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