ChemSpider 2D Image | 2-{[4-Amino-5-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(4-butylphenyl)acetamide | C21H25N5O2S

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

  • Molecular FormulaC21H25N5O2S
  • Average mass411.521 Da
  • Monoisotopic mass411.172882 Da
  • ChemSpider ID1424969

More details:

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

2-{[4-Amino-5-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(4-butylphenyl)acetamid [German] [ACD/IUPAC Name]
2-{[4-Amino-5-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(4-butylphenyl)acetamide [ACD/IUPAC Name]
2-{[4-Amino-5-(4-méthoxyphényl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(4-butylphényl)acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[[4-amino-5-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]thio]-N-(4-butylphenyl)- [ACD/Index Name]
2-((4-amino-5-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl)thio)-N-(4-butylphenyl)acetamide
2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-butylphenyl)acetamide
2-[4-amino-5-(4-methoxyphenyl)(1,2,4-triazol-3-ylthio)]-N-(4-butylphenyl)acetamide
573931-75-6 [RN]

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

ZINC02195160 [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: 1.640
    Molar Refractivity: 116.4±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 5.58
    ACD/LogD (pH 5.5): 3.75
    ACD/BCF (pH 5.5): 417.87
    ACD/KOC (pH 5.5): 2616.55
    ACD/LogD (pH 7.4): 3.75
    ACD/BCF (pH 7.4): 417.93
    ACD/KOC (pH 7.4): 2616.90
    Polar Surface Area: 120 Å2
    Polarizability: 46.1±0.5 10-24cm3
    Surface Tension: 50.3±7.0 dyne/cm
    Molar Volume: 323.2±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) =  3.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  635.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  276.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.45E-014  (Modified Grain method)
    Subcooled liquid VP: 8.49E-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):  2.204
       log Kow used: 3.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0261 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.95E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.562E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.60  (KowWin est)
  Log Kaw used:  -17.614  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.214
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0568
   Biowin2 (Non-Linear Model)     :   0.9893
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4009  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7371  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0312
   Biowin6 (MITI Non-Linear Model):   0.0068
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8379
 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):  1.13E-009 Pa (8.49E-012 mm Hg)
  Log Koa (Koawin est  ): 21.214
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.65E+003 
       Octanol/air (Koa) model:  4.02E+008 
   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 =  40.7612 E-12 cm3/molecule-sec
      Half-Life =     0.262 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.149 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    :  7.758E+005
      Log Koc:  5.890 

 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 = 2.069 (BCF = 117.3)
       log Kow used: 3.60 (estimated)

 Volatilization from Water:
    Henry LC:  5.95E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.996E+016  hours   (8.317E+014 days)
    Half-Life from Model Lake : 2.178E+017  hours   (9.074E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              15.51  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.31  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       8.97e-008       6.3          1000       
   Water     11.5            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  1.05            8.1e+003     0          
     Persistence Time: 1.85e+003 hr

    Click to predict properties on the Chemicalize site


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