ChemSpider 2D Image | N-(5-Chloro-2-methoxyphenyl)-2-{[4-ethyl-5-(3-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide | C20H21ClN4O2S

N-(5-Chloro-2-methoxyphenyl)-2-{[4-ethyl-5-(3-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide

  • Molecular FormulaC20H21ClN4O2S
  • Average mass416.924 Da
  • Monoisotopic mass416.107361 Da
  • ChemSpider ID1101876

More details:

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

Acetamide, N-(5-chloro-2-methoxyphenyl)-2-[[4-ethyl-5-(3-methylphenyl)-4H-1,2,4-triazol-3-yl]thio]- [ACD/Index Name]
N-(5-Chlor-2-methoxyphenyl)-2-{[4-ethyl-5-(3-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamid [German] [ACD/IUPAC Name]
N-(5-Chloro-2-methoxyphenyl)-2-{[4-ethyl-5-(3-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide [ACD/IUPAC Name]
N-(5-Chloro-2-méthoxyphényl)-2-{[4-éthyl-5-(3-méthylphényl)-4H-1,2,4-triazol-3-yl]sulfanyl}acétamide [French] [ACD/IUPAC Name]
482658-22-0 [RN]
N-(5-Chloro-2-methoxy-phenyl)-2-(4-ethyl-5-m-tolyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
N-(5-chloro-2-methoxyphenyl)-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
N-(5-chloro-2-methoxyphenyl)-2-{[4-ethyl-5-(3-methylphenyl)-4H-1,2,4-triazol-3-yl]thio}acetamide

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

BAS 02241270 [DBID]
ZINC01141898 [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: 1.636
    Molar Refractivity: 114.3±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.57
    ACD/LogD (pH 5.5): 4.99
    ACD/BCF (pH 5.5): 3678.31
    ACD/KOC (pH 5.5): 12412.98
    ACD/LogD (pH 7.4): 4.99
    ACD/BCF (pH 7.4): 3678.36
    ACD/KOC (pH 7.4): 12413.15
    Polar Surface Area: 94 Å2
    Polarizability: 45.3±0.5 10-24cm3
    Surface Tension: 47.3±7.0 dyne/cm
    Molar Volume: 318.8±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) =  4.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  600.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.98E-013  (Modified Grain method)
    Subcooled liquid VP: 7.24E-011 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):  0.6738
       log Kow used: 4.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.39692 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.93E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.612E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.16  (KowWin est)
  Log Kaw used:  -13.794  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.954
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7634
   Biowin2 (Non-Linear Model)     :   0.6433
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8840  (months      )
   Biowin4 (Primary Survey Model) :   3.2949  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0015
   Biowin6 (MITI Non-Linear Model):   0.0042
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1030
 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):  9.65E-009 Pa (7.24E-011 mm Hg)
  Log Koa (Koawin est  ): 17.954
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  311 
       Octanol/air (Koa) model:  2.21E+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 =  24.0292 E-12 cm3/molecule-sec
      Half-Life =     0.445 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.341 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    :  3.771E+005
      Log Koc:  5.576 

 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 = 2.503 (BCF = 318.3)
       log Kow used: 4.16 (estimated)

 Volatilization from Water:
    Henry LC:  3.93E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.042E+012  hours   (1.267E+011 days)
    Half-Life from Model Lake : 3.318E+013  hours   (1.383E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              37.86  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    37.48  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       3.94e-005       10.7         1000       
   Water     8.28            1.44e+003    1000       
   Soil      88.1            2.88e+003    1000       
   Sediment  3.66            1.3e+004     0          
     Persistence Time: 2.97e+003 hr

    Click to predict properties on the Chemicalize site


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