ChemSpider 2D Image | N-(4-Chlorophenyl)-2-{[3-(3-pyridinyl)-1H-1,2,4-triazol-5-yl]sulfanyl}acetamide | C15H12ClN5OS

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

  • Molecular FormulaC15H12ClN5OS
  • Average mass345.807 Da
  • Monoisotopic mass345.045105 Da
  • ChemSpider ID748388

More details:

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

Acetamide, N-(4-chlorophenyl)-2-[[5-(3-pyridinyl)-4H-1,2,4-triazol-3-yl]thio]- [ACD/Index Name]
N-(4-Chlorophenyl)-2-{[3-(3-pyridinyl)-1H-1,2,4-triazol-5-yl]sulfanyl}acetamide [ACD/IUPAC Name]
N-(4-Chlorophényl)-2-{[3-(3-pyridinyl)-1H-1,2,4-triazol-5-yl]sulfanyl}acétamide [French] [ACD/IUPAC Name]
N-(4-Chlorphenyl)-2-{[3-(3-pyridinyl)-1H-1,2,4-triazol-5-yl]sulfanyl}acetamid [German] [ACD/IUPAC Name]
332157-98-9 [RN]
N-(4-chlorophenyl)-2-(3-(3-pyridyl)(1H-1,2,4-triazol-5-ylthio))acetamide
N-(4-Chloro-phenyl)-2-(5-pyridin-3-yl-2H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
N-(4-Chloro-phenyl)-2-(5-pyridin-3-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
N-(4-CHLOROPHENYL)-2-[(3-PYRIDIN-3-YL-1H-1,2,4-TRIAZOL-5-YL)SULFANYL]ACETAMIDE
N-(4-chlorophenyl)-2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
More...

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

BAS 01248503 [DBID]
ZINC00411662 [DBID]
ZINC04840639 [DBID]

    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: 1.703
    Molar Refractivity: 89.4±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.64
    ACD/LogD (pH 5.5): 2.53
    ACD/BCF (pH 5.5): 49.37
    ACD/KOC (pH 5.5): 564.83
    ACD/LogD (pH 7.4): 2.38
    ACD/BCF (pH 7.4): 34.35
    ACD/KOC (pH 7.4): 392.93
    Polar Surface Area: 109 Å2
    Polarizability: 35.4±0.5 10-24cm3
    Surface Tension: 85.6±5.0 dyne/cm
    Molar Volume: 230.3±5.0 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) =  1.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  591.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.78E-013  (Modified Grain method)
    Subcooled liquid VP: 1.23E-010 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):  166.8
       log Kow used: 1.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3089.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.78E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.031E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.87  (KowWin est)
  Log Kaw used:  -16.944  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.814
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4561
   Biowin2 (Non-Linear Model)     :   0.0540
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9600  (months      )
   Biowin4 (Primary Survey Model) :   3.3702  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1022
   Biowin6 (MITI Non-Linear Model):   0.0028
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2304
 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):  1.64E-008 Pa (1.23E-010 mm Hg)
  Log Koa (Koawin est  ): 18.814
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  183 
       Octanol/air (Koa) model:  1.6E+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 =   9.8319 E-12 cm3/molecule-sec
      Half-Life =     1.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.055 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    :  9.824E+004
      Log Koc:  4.992 

 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 = 0.738 (BCF = 5.474)
       log Kow used: 1.87 (estimated)

 Volatilization from Water:
    Henry LC:  2.78E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.916E+015  hours   (1.632E+014 days)
    Half-Life from Model Lake : 4.272E+016  hours   (1.78E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.14  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.05  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       2.68e-008       26.1         1000       
   Water     26.1            1.44e+003    1000       
   Soil      73.8            2.88e+003    1000       
   Sediment  0.0892          1.3e+004     0          
     Persistence Time: 1.77e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement