ChemSpider 2D Image | 2-{[5-(4-Chlorobenzyl)-4-isobutyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2-hydroxy-5-methylphenyl)acetamide | C22H25ClN4O2S

2-{[5-(4-Chlorobenzyl)-4-isobutyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2-hydroxy-5-methylphenyl)acetamide

  • Molecular FormulaC22H25ClN4O2S
  • Average mass444.978 Da
  • Monoisotopic mass444.138672 Da
  • ChemSpider ID17530801

More details:

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

2-{[5-(4-Chlorbenzyl)-4-isobutyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2-hydroxy-5-methylphenyl)acetamid [German] [ACD/IUPAC Name]
2-{[5-(4-Chlorobenzyl)-4-isobutyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2-hydroxy-5-methylphenyl)acetamide [ACD/IUPAC Name]
2-{[5-(4-Chlorobenzyl)-4-isobutyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2-hydroxy-5-méthylphényl)acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[[5-[(4-chlorophenyl)methyl]-4-(2-methylpropyl)-4H-1,2,4-triazol-3-yl]thio]-N-(2-hydroxy-5-methylphenyl)- [ACD/Index Name]
2-({5-[(4-chlorophenyl)methyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl}sulfanyl)-N-(2-hydroxy-5-methylphenyl)acetamide
2-({5-[(4-chlorophenyl)methyl]-4-(2-methylpropyl)-4H-1,2,4-triazol-3-yl}sulfanyl)-N-(2-hydroxy-5-methylphenyl)acetamide
2-[[5-[(4-chlorophenyl)methyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-hydroxy-5-methylphenyl)acetamide
2-{[5-(4-chlorobenzyl)-4-(2-methylpropyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2-hydroxy-5-methylphenyl)acetamide
914353-47-2 [RN]

    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: 1.639
    Molar Refractivity: 123.0±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 5.56
    ACD/LogD (pH 5.5): 5.09
    ACD/BCF (pH 5.5): 4362.75
    ACD/KOC (pH 5.5): 14024.57
    ACD/LogD (pH 7.4): 5.09
    ACD/BCF (pH 7.4): 4332.25
    ACD/KOC (pH 7.4): 13926.54
    Polar Surface Area: 105 Å2
    Polarizability: 48.7±0.5 10-24cm3
    Surface Tension: 48.1±7.0 dyne/cm
    Molar Volume: 341.7±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) =  5.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  625.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  271.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.18E-015  (Modified Grain method)
    Subcooled liquid VP: 1.11E-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):  0.02852
       log Kow used: 5.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0502 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.41E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.475E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.56  (KowWin est)
  Log Kaw used:  -16.239  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.799
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7886
   Biowin2 (Non-Linear Model)     :   0.3609
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8617  (months      )
   Biowin4 (Primary Survey Model) :   3.1485  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3224
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4879
 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):  1.48E-010 Pa (1.11E-012 mm Hg)
  Log Koa (Koawin est  ): 21.799
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.03E+004 
       Octanol/air (Koa) model:  1.55E+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 =  34.6297 E-12 cm3/molecule-sec
      Half-Life =     0.309 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.706 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  4.42E+006
      Log Koc:  6.645 

 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 = 3.583 (BCF = 3824)
       log Kow used: 5.56 (estimated)

 Volatilization from Water:
    Henry LC:  1.41E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.759E+014  hours   (3.65E+013 days)
    Half-Life from Model Lake : 9.556E+015  hours   (3.981E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              88.99  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.24  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       6.63e-006       7.41         1000       
   Water     3.81            1.44e+003    1000       
   Soil      59.7            2.88e+003    1000       
   Sediment  36.5            1.3e+004     0          
     Persistence Time: 4.41e+003 hr

    Click to predict properties on the Chemicalize site


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