ChemSpider 2D Image | 2-((4-METHYL-4H-1,2,4-TRIAZOL-3-YL)THIO)-N-(4-PHENOXYPHENYL)ACETAMIDE | C17H16N4O2S

2-((4-METHYL-4H-1,2,4-TRIAZOL-3-YL)THIO)-N-(4-PHENOXYPHENYL)ACETAMIDE

  • Molecular FormulaC17H16N4O2S
  • Average mass340.400 Da
  • Monoisotopic mass340.099396 Da
  • ChemSpider ID746097

More details:

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

2-((4-METHYL-4H-1,2,4-TRIAZOL-3-YL)THIO)-N-(4-PHENOXYPHENYL)ACETAMIDE
2-[(4-Methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenoxyphenyl)acetamid [German] [ACD/IUPAC Name]
2-[(4-Methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenoxyphenyl)acetamide [ACD/IUPAC Name]
2-[(4-Méthyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phénoxyphényl)acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]-N-(4-phenoxyphenyl)- [ACD/Index Name]
MFCD03268582 [MDL number]
2-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]-N-(4-phenoxyphenyl)acetamide
503425-64-7 [RN]
JS-2012

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

ZINC00395807 [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: 1.652
    Molar Refractivity: 96.2±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.48
    ACD/LogD (pH 5.5): 2.74
    ACD/BCF (pH 5.5): 71.65
    ACD/KOC (pH 5.5): 740.58
    ACD/LogD (pH 7.4): 2.74
    ACD/BCF (pH 7.4): 71.66
    ACD/KOC (pH 7.4): 740.68
    Polar Surface Area: 94 Å2
    Polarizability: 38.1±0.5 10-24cm3
    Surface Tension: 52.1±7.0 dyne/cm
    Molar Volume: 263.0±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) =  3.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  532.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.68E-011  (Modified Grain method)
    Subcooled liquid VP: 4.04E-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):  11.83
       log Kow used: 3.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  81.35 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.74E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.015E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.25  (KowWin est)
  Log Kaw used:  -13.148  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.398
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0556
   Biowin2 (Non-Linear Model)     :   0.9927
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3566  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6441  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1533
   Biowin6 (MITI Non-Linear Model):   0.0310
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3435
 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):  5.39E-007 Pa (4.04E-009 mm Hg)
  Log Koa (Koawin est  ): 16.398
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.57 
       Octanol/air (Koa) model:  6.14E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.5815 E-12 cm3/molecule-sec
      Half-Life =     0.454 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.443 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.122E+004
      Log Koc:  4.615 

 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 = 1.804 (BCF = 63.63)
       log Kow used: 3.25 (estimated)

 Volatilization from Water:
    Henry LC:  1.74E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.208E+011  hours   (2.587E+010 days)
    Half-Life from Model Lake : 6.772E+012  hours   (2.822E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               8.47  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.33  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       4.34e-006       10.9         1000       
   Water     12.1            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  0.487           8.1e+003     0          
     Persistence Time: 1.81e+003 hr

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