ChemSpider 2D Image | MFCD01432461 | C17H16N4OS

MFCD01432461

  • Molecular FormulaC17H16N4OS
  • Average mass324.400 Da
  • Monoisotopic mass324.104492 Da
  • ChemSpider ID689538

More details:

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

2-((5-METHYL-4-PHENYL-4H-1,2,4-TRIAZOL-3-YL)THIO)-N-PHENYLACETAMIDE
2-[(5-Methyl-4-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamid [German] [ACD/IUPAC Name]
2-[(5-Methyl-4-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide [ACD/IUPAC Name]
2-[(5-Méthyl-4-phényl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-phénylacétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[(5-methyl-4-phenyl-4H-1,2,4-triazol-3-yl)thio]-N-phenyl- [ACD/Index Name]
MFCD01432461
2-(5-methyl-4-phenyl(1,2,4-triazol-3-ylthio))-N-phenylacetamide
2-(5-Methyl-4-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-phenyl-acetamide
2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide
326013-67-6 [RN]

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

BAS 02071224 [DBID]
ZINC00287586 [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: 1.661
    Molar Refractivity: 94.8±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.87
    ACD/LogD (pH 5.5): 2.96
    ACD/BCF (pH 5.5): 104.91
    ACD/KOC (pH 5.5): 972.92
    ACD/LogD (pH 7.4): 2.96
    ACD/BCF (pH 7.4): 104.93
    ACD/KOC (pH 7.4): 973.12
    Polar Surface Area: 85 Å2
    Polarizability: 37.6±0.5 10-24cm3
    Surface Tension: 51.5±7.0 dyne/cm
    Molar Volume: 256.6±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) =  2.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  527.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.84E-011  (Modified Grain method)
    Subcooled liquid VP: 5.42E-009 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):  26.2
       log Kow used: 2.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  37.273 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.50E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.256E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.96  (KowWin est)
  Log Kaw used:  -15.212  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.172
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1141
   Biowin2 (Non-Linear Model)     :   0.9949
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3972  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5264  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0467
   Biowin6 (MITI Non-Linear Model):   0.0177
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5955
 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):  7.23E-007 Pa (5.42E-009 mm Hg)
  Log Koa (Koawin est  ): 18.172
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.15 
       Octanol/air (Koa) model:  3.65E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.5038 E-12 cm3/molecule-sec
      Half-Life =     0.497 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.969 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.024E+005
      Log Koc:  5.010 

 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 = 1.579 (BCF = 37.9)
       log Kow used: 2.96 (estimated)

 Volatilization from Water:
    Henry LC:  1.5E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  7.03E+013  hours   (2.929E+012 days)
    Half-Life from Model Lake : 7.669E+014  hours   (3.196E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               5.36  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.24  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       2.82e-008       11.9         1000       
   Water     13              900          1000       
   Soil      86.7            1.8e+003     1000       
   Sediment  0.271           8.1e+003     0          
     Persistence Time: 1.77e+003 hr

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