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Search term: MF = 'C_{28}H_{30}N_{4}O_{2}S'
ChemSpider 2D Image | N-Benzyl-2-[(5-{[4-(2-methyl-2-propanyl)phenoxy]methyl}-4-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide | C28H30N4O2S

N-Benzyl-2-[(5-{[4-(2-methyl-2-propanyl)phenoxy]methyl}-4-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide

  • Molecular FormulaC28H30N4O2S
  • Average mass486.628 Da
  • Monoisotopic mass486.208954 Da
  • ChemSpider ID1422491

More details:

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

Acetamide, 2-[[5-[[4-(1,1-dimethylethyl)phenoxy]methyl]-4-phenyl-4H-1,2,4-triazol-3-yl]thio]-N-(phenylmethyl)- [ACD/Index Name]
N-Benzyl-2-[(5-{[4-(2-methyl-2-propanyl)phenoxy]methyl}-4-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamid [German] [ACD/IUPAC Name]
N-Benzyl-2-[(5-{[4-(2-methyl-2-propanyl)phenoxy]methyl}-4-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide [ACD/IUPAC Name]
N-Benzyl-2-[(5-{[4-(2-méthyl-2-propanyl)phénoxy]méthyl}-4-phényl-4H-1,2,4-triazol-3-yl)sulfanyl]acétamide [French] [ACD/IUPAC Name]
2-(5-{[4-(tert-butyl)phenoxy]methyl}-4-phenyl(1,2,4-triazol-3-ylthio))-N-benzy lacetamide
2-(5-{[4-(tert-butyl)phenoxy]methyl}-4-phenyl(1,2,4-triazol-3-ylthio))-N-benzylacetamide
312280-55-0 [RN]
AC1LYH3Z
AGN-PC-0K9F97
AKOS001702869
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A1762/0074774 [DBID]
AG-205/37130091 [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: 1.614
    Molar Refractivity: 144.5±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 1
    ACD/LogP: 6.93
    ACD/LogD (pH 5.5): 5.93
    ACD/BCF (pH 5.5): 19002.93
    ACD/KOC (pH 5.5): 40212.89
    ACD/LogD (pH 7.4): 5.93
    ACD/BCF (pH 7.4): 19003.12
    ACD/KOC (pH 7.4): 40213.29
    Polar Surface Area: 94 Å2
    Polarizability: 57.3±0.5 10-24cm3
    Surface Tension: 45.4±7.0 dyne/cm
    Molar Volume: 414.7±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) =  6.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  670.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  292.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.11E-015  (Modified Grain method)
    Subcooled liquid VP: 1.03E-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):  0.006276
       log Kow used: 6.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.012274 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.37E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.132E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.02  (KowWin est)
  Log Kaw used:  -17.658  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.678
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9302
   Biowin2 (Non-Linear Model)     :   0.9485
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8433  (months      )
   Biowin4 (Primary Survey Model) :   3.2845  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2918
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0151
 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):  1.37E-010 Pa (1.03E-012 mm Hg)
  Log Koa (Koawin est  ): 23.678
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.18E+004 
       Octanol/air (Koa) model:  1.17E+011 
   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 =  55.1226 E-12 cm3/molecule-sec
      Half-Life =     0.194 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.328 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    :  1.071E+008
      Log Koc:  8.030 

 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 = 3.937 (BCF = 8648)
       log Kow used: 6.02 (estimated)

 Volatilization from Water:
    Henry LC:  5.37E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.405E+016  hours   (1.002E+015 days)
    Half-Life from Model Lake : 2.624E+017  hours   (1.093E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              92.24  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.47  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       2.57e-007       4.66         1000       
   Water     2.35            1.44e+003    1000       
   Soil      50              2.88e+003    1000       
   Sediment  47.6            1.3e+004     0          
     Persistence Time: 5.26e+003 hr

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