ChemSpider 2D Image | N-[4-(5-{[2-(2-Allylphenoxy)ethyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)phenyl]-4-methylbenzamide | C28H28N4O2S

N-[4-(5-{[2-(2-Allylphenoxy)ethyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)phenyl]-4-methylbenzamide

  • Molecular FormulaC28H28N4O2S
  • Average mass484.612 Da
  • Monoisotopic mass484.193298 Da
  • ChemSpider ID3286016

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

Benzamide, 4-methyl-N-[4-[4-methyl-5-[[2-[2-(2-propen-1-yl)phenoxy]ethyl]thio]-4H-1,2,4-triazol-3-yl]phenyl]- [ACD/Index Name]
N-[4-(5-{[2-(2-Allylphenoxy)ethyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)phenyl]-4-methylbenzamid [German] [ACD/IUPAC Name]
N-[4-(5-{[2-(2-Allylphenoxy)ethyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)phenyl]-4-methylbenzamide [ACD/IUPAC Name]
N-[4-(5-{[2-(2-Allylphénoxy)éthyl]sulfanyl}-4-méthyl-4H-1,2,4-triazol-3-yl)phényl]-4-méthylbenzamide [French] [ACD/IUPAC Name]
496921-43-8 [RN]
4-methyl-N-[4-[4-methyl-5-[2-(2-prop-2-enylphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]phenyl]benzamide
AC1N3UX7
AGN-PC-0L4TGH
MCULE-9968514631
MolPort-002-834-042
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-989/14669071 [DBID]
ZINC08438432 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.621
    Molar Refractivity: 144.0±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 1
    ACD/LogP: 7.09
    ACD/LogD (pH 5.5): 5.72
    ACD/BCF (pH 5.5): 13121.74
    ACD/KOC (pH 5.5): 30848.46
    ACD/LogD (pH 7.4): 5.72
    ACD/BCF (pH 7.4): 13123.09
    ACD/KOC (pH 7.4): 30851.64
    Polar Surface Area: 94 Å2
    Polarizability: 57.1±0.5 10-24cm3
    Surface Tension: 45.2±7.0 dyne/cm
    Molar Volume: 409.4±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) =  7.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  688.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  300.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.92E-016  (Modified Grain method)
    Subcooled liquid VP: 3.47E-013 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):  0.0008204
       log Kow used: 7.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00020957 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.52E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.270E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.07  (KowWin est)
  Log Kaw used:  -14.207  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.277
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9682
   Biowin2 (Non-Linear Model)     :   0.9021
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8662  (months      )
   Biowin4 (Primary Survey Model) :   3.2940  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2056
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4407
 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):  4.63E-011 Pa (3.47E-013 mm Hg)
  Log Koa (Koawin est  ): 21.277
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.48E+004 
       Octanol/air (Koa) model:  4.65E+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 =  99.8213 E-12 cm3/molecule-sec
      Half-Life =     0.107 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.286 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   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    :  1.166E+007
      Log Koc:  7.067 

 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 = 4.712 (BCF = 5.148e+004)
       log Kow used: 7.07 (estimated)

 Volatilization from Water:
    Henry LC:  1.52E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  8.48E+012  hours   (3.533E+011 days)
    Half-Life from Model Lake :  9.25E+013  hours   (3.854E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              93.87  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.10  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       0.0018          2.31         1000       
   Water     1.29            1.44e+003    1000       
   Soil      42              2.88e+003    1000       
   Sediment  56.7            1.3e+004     0          
     Persistence Time: 5.97e+003 hr

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