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

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

  • Molecular FormulaC28H30N4O2S
  • Average mass486.628 Da
  • Monoisotopic mass486.208954 Da
  • ChemSpider ID1415555

More details:

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

Acetamide, 2-[[5-[4-(1,1-dimethylethyl)phenyl]-4-phenyl-4H-1,2,4-triazol-3-yl]thio]-N-(4-ethoxyphenyl)- [ACD/Index Name]
N-(4-Ethoxyphenyl)-2-({5-[4-(2-methyl-2-propanyl)phenyl]-4-phenyl-4H-1,2,4-triazol-3-yl}sulfanyl)acetamid [German] [ACD/IUPAC Name]
N-(4-Ethoxyphenyl)-2-({5-[4-(2-methyl-2-propanyl)phenyl]-4-phenyl-4H-1,2,4-triazol-3-yl}sulfanyl)acetamide [ACD/IUPAC Name]
N-(4-Éthoxyphényl)-2-({5-[4-(2-méthyl-2-propanyl)phényl]-4-phényl-4H-1,2,4-triazol-3-yl}sulfanyl)acétamide [French] [ACD/IUPAC Name]
2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide
2-{[5-(4-tert-butylphenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(4-ethoxyphenyl)acetamide
2-{[5-(4-tert-butylphenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]thio}-N-(4-ethoxyphenyl)acetamide
2-{5-[4-(tert-butyl)phenyl]-4-phenyl(1,2,4-triazol-3-ylthio)}-N-(4-ethoxyphenyl)acetamide
667868-27-1 [RN]
AC1LXZTO
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AO-080/41819726 [DBID]
ZINC02170829 [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: 1.615
    Molar Refractivity: 144.4±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 8.29
    ACD/LogD (pH 5.5): 6.54
    ACD/BCF (pH 5.5): 55370.99
    ACD/KOC (pH 5.5): 86459.44
    ACD/LogD (pH 7.4): 6.54
    ACD/BCF (pH 7.4): 55375.07
    ACD/KOC (pH 7.4): 86465.80
    Polar Surface Area: 94 Å2
    Polarizability: 57.2±0.5 10-24cm3
    Surface Tension: 44.5±7.0 dyne/cm
    Molar Volume: 413.9±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) =  6.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  684.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  298.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.85E-016  (Modified Grain method)
    Subcooled liquid VP: 4.35E-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):  0.001799
       log Kow used: 6.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0017372 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.11E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.370E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.66  (KowWin est)
  Log Kaw used:  -17.064  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.724
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8021
   Biowin2 (Non-Linear Model)     :   0.7529
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8213  (months      )
   Biowin4 (Primary Survey Model) :   3.2796  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1388
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1767
 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):  5.8E-011 Pa (4.35E-013 mm Hg)
  Log Koa (Koawin est  ): 23.724
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.17E+004 
       Octanol/air (Koa) model:  1.3E+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 =  30.9393 E-12 cm3/molecule-sec
      Half-Life =     0.346 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.149 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    :  2.237E+007
      Log Koc:  7.350 

 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 = 4.426 (BCF = 2.668e+004)
       log Kow used: 6.66 (estimated)

 Volatilization from Water:
    Henry LC:  2.11E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.121E+015  hours   (2.55E+014 days)
    Half-Life from Model Lake : 6.678E+016  hours   (2.782E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              93.62  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.84  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       2.22e-006       8.3          1000       
   Water     1.46            1.44e+003    1000       
   Soil      44.2            2.88e+003    1000       
   Sediment  54.4            1.3e+004     0          
     Persistence Time: 5.96e+003 hr

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