ChemSpider 2D Image | VUAA1 | C19H21N5OS

VUAA1

  • Molecular FormulaC19H21N5OS
  • Average mass367.468 Da
  • Monoisotopic mass367.146667 Da
  • ChemSpider ID1105882

More details:






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

2-((4-Ethyl-5-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl)thio)-N-(4-ethylphenyl)acetamide
2-{[4-ethyl-5-(pyridin-3-yl)-1,2,4-triazol-3-yl]sulfanyl}-N-(4-ethylphenyl)acetamide
2-{[4-ethyl-5-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(4-ethylphenyl)acetamide
525582-84-7 [RN]
Acetamide, N-(4-ethylphenyl)-2-[[4-ethyl-5-(3-pyridinyl)-4H-1,2,4-triazol-3-yl]thio]- [ACD/Index Name]
MFCD03194936
N-(4-Ethylphenyl)-2-((4-ethyl-5-(3-pyridinyl)-4H-1,2,4-triazol-3-yl)thio)acetamide
N-(4-Ethylphenyl)-2-{[4-ethyl-5-(3-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamid [German] [ACD/IUPAC Name]
N-(4-Ethylphenyl)-2-{[4-ethyl-5-(3-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide [ACD/IUPAC Name]
N-(4-Éthylphényl)-2-{[4-éthyl-5-(3-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acétamide [French] [ACD/IUPAC Name]
More...

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

EU-0047517 [DBID]
ZINC01148063 [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: 106.9±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.32
    ACD/LogD (pH 5.5): 3.01
    ACD/BCF (pH 5.5): 113.66
    ACD/KOC (pH 5.5): 1030.06
    ACD/LogD (pH 7.4): 3.01
    ACD/BCF (pH 7.4): 113.78
    ACD/KOC (pH 7.4): 1031.20
    Polar Surface Area: 98 Å2
    Polarizability: 42.4±0.5 10-24cm3
    Surface Tension: 49.7±7.0 dyne/cm
    Molar Volume: 292.5±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) =  3.30
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  575.01  (Adapted Stein & Brown method)
        Melting Pt (deg C):  247.64  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.26E-012  (Modified Grain method)
        Subcooled liquid VP: 3.29E-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):  7.373
           log Kow used: 3.30 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  193.88 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.56E-017  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  8.263E-014 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.30  (KowWin est)
      Log Kaw used:  -15.195  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  18.495
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.6829
       Biowin2 (Non-Linear Model)     :   0.3591
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.0439  (months      )
       Biowin4 (Primary Survey Model) :   3.4357  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.1783
       Biowin6 (MITI Non-Linear Model):   0.0027
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.0831
     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):  4.39E-008 Pa (3.29E-010 mm Hg)
      Log Koa (Koawin est  ): 18.495
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  68.4 
           Octanol/air (Koa) model:  7.67E+005 
       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 =  23.5365 E-12 cm3/molecule-sec
          Half-Life =     0.454 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     5.453 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    :  6.191E+005
          Log Koc:  5.792 
    
     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 = 1.841 (BCF = 69.37)
           log Kow used: 3.30 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.56E-017 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 7.194E+013  hours   (2.998E+012 days)
        Half-Life from Model Lake : 7.849E+014  hours   (3.27E+013 days)
    
     Removal In Wastewater Treatment:
        Total removal:               9.22  percent
        Total biodegradation:        0.15  percent
        Total sludge adsorption:     9.07  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       3.43e-007       10.9         1000       
       Water     9.64            1.44e+003    1000       
       Soil      89.9            2.88e+003    1000       
       Sediment  0.502           1.3e+004     0          
         Persistence Time: 2.78e+003 hr
    
    
    
    
                        

    Click to predict properties on the Chemicalize site






    Advertisement