ChemSpider 2D Image | 2-[(5-{[(4-Chlorophenyl)amino]methyl}-4-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide | C17H16ClN5OS

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

  • Molecular FormulaC17H16ClN5OS
  • Average mass373.860 Da
  • Monoisotopic mass373.076416 Da
  • ChemSpider ID1027858

More details:

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

2-[(5-{[(4-Chlorophenyl)amino]methyl}-4-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide [ACD/IUPAC Name]
2-[(5-{[(4-Chlorophényl)amino]méthyl}-4-phényl-4H-1,2,4-triazol-3-yl)sulfanyl]acétamide [French] [ACD/IUPAC Name]
2-[(5-{[(4-Chlorphenyl)amino]methyl}-4-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamid [German] [ACD/IUPAC Name]
352683-96-6 [RN]
Acetamide, 2-[[5-[[(4-chlorophenyl)amino]methyl]-4-phenyl-4H-1,2,4-triazol-3-yl]thio]- [ACD/Index Name]
2-((5-(((4-Chlorophenyl)amino)methyl)-4-phenyl-4H-1,2,4-triazol-3-yl)thio)acetamide
2-(5-[(4-CHLORO-PHENYLAMINO)-METHYL]-4-PHENYL-4H-[1,2,4]TRIAZOL-3-YLSULFANYL)-ACETAMIDE
2-(5-{[(4-chlorophenyl)amino]methyl}-4-phenyl-1,2,4-triazol-3-ylthio)acetamide
2-{5-[(4-Chloro-phenylamino)-methyl]-4-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl}-acetamide
MFCD01432605

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

AK-968/12116504 [DBID]
BAS 02241898 [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: 693.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 101.6±3.0 kJ/mol
Flash Point: 373.1±34.3 °C
Index of Refraction: 1.697
Molar Refractivity: 101.5±0.5 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.41
ACD/LogD (pH 5.5): 2.97
ACD/BCF (pH 5.5): 107.07
ACD/KOC (pH 5.5): 987.20
ACD/LogD (pH 7.4): 2.97
ACD/BCF (pH 7.4): 107.10
ACD/KOC (pH 7.4): 987.50
Polar Surface Area: 111 Å2
Polarizability: 40.3±0.5 10-24cm3
Surface Tension: 59.2±7.0 dyne/cm
Molar Volume: 263.5±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) =  1.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  571.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.6E-012  (Modified Grain method)
    Subcooled liquid VP: 4.01E-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):  120.7
       log Kow used: 1.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  490.88 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.14E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.521E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.83  (KowWin est)
  Log Kaw used:  -19.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.162
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4916
   Biowin2 (Non-Linear Model)     :   0.1503
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9992  (months      )
   Biowin4 (Primary Survey Model) :   3.2449  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3573
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0339
 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):  5.35E-008 Pa (4.01E-010 mm Hg)
  Log Koa (Koawin est  ): 21.162
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  56.1 
       Octanol/air (Koa) model:  3.56E+008 
   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 =  32.0923 E-12 cm3/molecule-sec
      Half-Life =     0.333 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.999 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    :  2.298E+005
      Log Koc:  5.361 

 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 = 0.711 (BCF = 5.143)
       log Kow used: 1.83 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  9.93E+017  hours   (4.138E+016 days)
    Half-Life from Model Lake : 1.083E+019  hours   (4.514E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               2.12  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.02  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       3.28e-011       8            1000       
   Water     27              1.44e+003    1000       
   Soil      72.9            2.88e+003    1000       
   Sediment  0.0888          1.3e+004     0          
     Persistence Time: 1.74e+003 hr

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