ChemSpider 2D Image | 2-{[5-(2,4-Dichlorophenyl)-4-ethyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2-methoxy-5-methylphenyl)acetamide | C20H20Cl2N4O2S

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

  • Molecular FormulaC20H20Cl2N4O2S
  • Average mass451.369 Da
  • Monoisotopic mass450.068390 Da
  • ChemSpider ID1091724

More details:

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

2-{[5-(2,4-Dichlorophenyl)-4-ethyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2-methoxy-5-methylphenyl)acetamide [ACD/IUPAC Name]
2-{[5-(2,4-Dichlorophényl)-4-éthyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2-méthoxy-5-méthylphényl)acétamide [French] [ACD/IUPAC Name]
2-{[5-(2,4-Dichlorphenyl)-4-ethyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2-methoxy-5-methylphenyl)acetamid [German] [ACD/IUPAC Name]
Acetamide, 2-[[5-(2,4-dichlorophenyl)-4-ethyl-4H-1,2,4-triazol-3-yl]thio]-N-(2-methoxy-5-methylphenyl)- [ACD/Index Name]
2-[[5-(2,4-dichlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-5-methylphenyl)acetamide
2-{[5-(2,4-dichlorophenyl)-4-ethyl-4H-1,2,4-triazol-3-yl]thio}-N-(2-methoxy-5-methylphenyl)acetamide
591761-68-1 [RN]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.645
    Molar Refractivity: 118.9±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.71
    ACD/LogD (pH 5.5): 5.23
    ACD/BCF (pH 5.5): 5586.31
    ACD/KOC (pH 5.5): 16740.40
    ACD/LogD (pH 7.4): 5.23
    ACD/BCF (pH 7.4): 5587.08
    ACD/KOC (pH 7.4): 16742.66
    Polar Surface Area: 94 Å2
    Polarizability: 47.1±0.5 10-24cm3
    Surface Tension: 48.3±7.0 dyne/cm
    Molar Volume: 328.1±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) =  4.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  619.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  268.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.01E-014  (Modified Grain method)
    Subcooled liquid VP: 2.35E-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):  0.1153
       log Kow used: 4.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.087353 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.91E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.581E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.80  (KowWin est)
  Log Kaw used:  -13.925  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.725
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5645
   Biowin2 (Non-Linear Model)     :   0.1284
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6013  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0799  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1061
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4098
 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):  3.13E-009 Pa (2.35E-011 mm Hg)
  Log Koa (Koawin est  ): 18.725
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  957 
       Octanol/air (Koa) model:  1.3E+006 
   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 =  36.3589 E-12 cm3/molecule-sec
      Half-Life =     0.294 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.530 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    :  6.234E+005
      Log Koc:  5.795 

 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 = 2.999 (BCF = 998.1)
       log Kow used: 4.80 (estimated)

 Volatilization from Water:
    Henry LC:  2.91E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.275E+012  hours   (1.781E+011 days)
    Half-Life from Model Lake : 4.663E+013  hours   (1.943E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              70.37  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    69.74  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       3.1e-005        7.06         1000       
   Water     3.21            4.32e+003    1000       
   Soil      86.9            8.64e+003    1000       
   Sediment  9.93            3.89e+004    0          
     Persistence Time: 9.03e+003 hr

    Click to predict properties on the Chemicalize site


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