ChemSpider 2D Image | MFCD04011551 | C18H19N5OS

MFCD04011551

  • Molecular FormulaC18H19N5OS
  • Average mass353.441 Da
  • Monoisotopic mass353.131042 Da
  • ChemSpider ID1512558

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

2-{[4-Ethyl-5-(2-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(4-methylphenyl)acetamid [German] [ACD/IUPAC Name]
2-{[4-Ethyl-5-(2-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(4-methylphenyl)acetamide [ACD/IUPAC Name]
2-{[4-Éthyl-5-(2-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(4-méthylphényl)acétamide [French] [ACD/IUPAC Name]
618414-89-4 [RN]
Acetamide, 2-[[4-ethyl-5-(2-pyridinyl)-4H-1,2,4-triazol-3-yl]thio]-N-(4-methylphenyl)- [ACD/Index Name]
MFCD04011551
2-((4-ET-5-(2-PYRIDINYL)-4H-1,2,4-TRIAZOL-3-YL)THIO)-N-(4-METHYLPHENYL)ACETAMIDE
2-((4-Ethyl-5-(pyridin-2-yl)-4H-1,2,4-triazol-3-yl)thio)-N-(p-tolyl)acetamide
2-(4-ethyl-5-(2-pyridyl)(1,2,4-triazol-3-ylthio))-N-(4-methylphenyl)acetamide
2-(4-Ethyl-5-pyridin-2-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-p-tolyl-acetamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02388461 [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: 1.662
    Molar Refractivity: 102.3±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.78
    ACD/LogD (pH 5.5): 3.13
    ACD/BCF (pH 5.5): 140.59
    ACD/KOC (pH 5.5): 1199.77
    ACD/LogD (pH 7.4): 3.13
    ACD/BCF (pH 7.4): 140.59
    ACD/KOC (pH 7.4): 1199.82
    Polar Surface Area: 98 Å2
    Polarizability: 40.6±0.5 10-24cm3
    Surface Tension: 50.8±7.0 dyne/cm
    Molar Volume: 276.5±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) =  2.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  563.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.93E-012  (Modified Grain method)
    Subcooled liquid VP: 6.58E-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):  23.57
       log Kow used: 2.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  642.16 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.17E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.781E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.81  (KowWin est)
  Log Kaw used:  -15.320  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.130
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6895
   Biowin2 (Non-Linear Model)     :   0.4061
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0749  (months      )
   Biowin4 (Primary Survey Model) :   3.4560  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0398
   Biowin6 (MITI Non-Linear Model):   0.0060
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2535
 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):  8.77E-008 Pa (6.58E-010 mm Hg)
  Log Koa (Koawin est  ): 18.130
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  34.2 
       Octanol/air (Koa) model:  3.31E+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 =  22.6648 E-12 cm3/molecule-sec
      Half-Life =     0.472 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.663 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    :  3.204E+005
      Log Koc:  5.506 

 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 = 1.463 (BCF = 29.04)
       log Kow used: 2.81 (estimated)

 Volatilization from Water:
    Henry LC:  1.17E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.408E+013  hours   (3.92E+012 days)
    Half-Life from Model Lake : 1.026E+015  hours   (4.276E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               4.36  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.25  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       1.35e-007       11.3         1000       
   Water     11.8            1.44e+003    1000       
   Soil      88              2.88e+003    1000       
   Sediment  0.191           1.3e+004     0          
     Persistence Time: 2.59e+003 hr

    Click to predict properties on the Chemicalize site


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