ChemSpider 2D Image | 2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichloro-6-methyl-2-pyridyl)acetamide | C21H23Cl2N5O2S

2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichloro-6-methyl-2-pyridyl)acetamide

  • Molecular FormulaC21H23Cl2N5O2S
  • Average mass480.411 Da
  • Monoisotopic mass479.094940 Da
  • ChemSpider ID11005383

More details:

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: 1.646
Molar Refractivity: 126.6±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 7.14
ACD/LogD (pH 5.5): 5.61
ACD/BCF (pH 5.5): 10877.21
ACD/KOC (pH 5.5): 26971.87
ACD/LogD (pH 7.4): 5.61
ACD/BCF (pH 7.4): 10832.77
ACD/KOC (pH 7.4): 26861.67
Polar Surface Area: 107 Å2
Polarizability: 50.2±0.5 10-24cm3
Surface Tension: 49.1±7.0 dyne/cm
Molar Volume: 348.8±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) =  5.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  647.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  281.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6E-015  (Modified Grain method)
    Subcooled liquid VP: 4.13E-012 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):  0.03756
       log Kow used: 5.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4313 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.71E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.010E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.16  (KowWin est)
  Log Kaw used:  -16.562  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.722
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5046
   Biowin2 (Non-Linear Model)     :   0.1070
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6213  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2883  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1353
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9391
 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):  5.51E-010 Pa (4.13E-012 mm Hg)
  Log Koa (Koawin est  ): 21.722
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.45E+003 
       Octanol/air (Koa) model:  1.29E+009 
   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 =  25.8873 E-12 cm3/molecule-sec
      Half-Life =     0.413 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.958 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    :  2.121E+006
      Log Koc:  6.326 

 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 = 3.272 (BCF = 1871)
       log Kow used: 5.16 (estimated)

 Volatilization from Water:
    Henry LC:  6.71E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.913E+015  hours   (7.969E+013 days)
    Half-Life from Model Lake : 2.086E+016  hours   (8.693E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              82.17  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.46  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       4.02e-007       9.92         1000       
   Water     2.62            4.32e+003    1000       
   Soil      79.4            8.64e+003    1000       
   Sediment  18              3.89e+004    0          
     Persistence Time: 9.92e+003 hr

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