ChemSpider 2D Image | MFCD02739833 | C17H17N5O2S

MFCD02739833

  • Molecular FormulaC17H17N5O2S
  • Average mass355.414 Da
  • Monoisotopic mass355.110291 Da
  • ChemSpider ID976118

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

Acetamide, N-(4-methoxyphenyl)-2-[[4-methyl-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]thio]- [ACD/Index Name]
MFCD02739833
N-(4-Methoxyphenyl)-2-{[4-methyl-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamid [German] [ACD/IUPAC Name]
N-(4-Methoxyphenyl)-2-{[4-methyl-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide [ACD/IUPAC Name]
N-(4-Méthoxyphényl)-2-{[4-méthyl-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acétamide [French] [ACD/IUPAC Name]
N-(4-methoxyphenyl)-2-{[4-methyl-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
338425-44-8 [RN]
N-(4-methoxyphenyl)-2-(4-methyl-5-(4-pyridyl)(1,2,4-triazol-3-ylthio))acetamide
N-(4-Methoxy-phenyl)-2-(4-methyl-5-pyridin-4-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
N-(4-methoxyphenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 02054444 [DBID]
ZINC00897205 [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: 1.665
    Molar Refractivity: 99.1±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.62
    ACD/LogD (pH 5.5): 1.98
    ACD/BCF (pH 5.5): 18.83
    ACD/KOC (pH 5.5): 284.49
    ACD/LogD (pH 7.4): 1.98
    ACD/BCF (pH 7.4): 18.83
    ACD/KOC (pH 7.4): 284.54
    Polar Surface Area: 107 Å2
    Polarizability: 39.3±0.5 10-24cm3
    Surface Tension: 52.6±7.0 dyne/cm
    Molar Volume: 266.9±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) =  1.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  563.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.83E-012  (Modified Grain method)
    Subcooled liquid VP: 6.4E-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):  150.7
       log Kow used: 1.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3507.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.73E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.782E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.85  (KowWin est)
  Log Kaw used:  -16.714  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.564
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7658
   Biowin2 (Non-Linear Model)     :   0.7796
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0872  (months      )
   Biowin4 (Primary Survey Model) :   3.5988  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0591
   Biowin6 (MITI Non-Linear Model):   0.0104
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1907
 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):  8.53E-008 Pa (6.4E-010 mm Hg)
  Log Koa (Koawin est  ): 18.564
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  35.2 
       Octanol/air (Koa) model:  8.99E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.4214 E-12 cm3/molecule-sec
      Half-Life =     0.581 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.968 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.287E+004
      Log Koc:  4.863 

 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 = 0.726 (BCF = 5.318)
       log Kow used: 1.85 (estimated)

 Volatilization from Water:
    Henry LC:  4.73E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.334E+015  hours   (9.723E+013 days)
    Half-Life from Model Lake : 2.546E+016  hours   (1.061E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.13  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.03  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       8.27e-009       13.9         1000       
   Water     26.5            1.44e+003    1000       
   Soil      73.4            2.88e+003    1000       
   Sediment  0.089           1.3e+004     0          
     Persistence Time: 1.76e+003 hr

    Click to predict properties on the Chemicalize site


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