ChemSpider 2D Image | N-[1-(4-Allyl-5-{[2-(4-methoxyphenoxy)ethyl]sulfanyl}-4H-1,2,4-triazol-3-yl)ethyl]-2-(4-methoxyphenyl)acetamide | C25H30N4O4S

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

  • Molecular FormulaC25H30N4O4S
  • Average mass482.595 Da
  • Monoisotopic mass482.198761 Da
  • ChemSpider ID2237578

More details:

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

Benzeneacetamide, 4-methoxy-N-[1-[5-[[2-(4-methoxyphenoxy)ethyl]thio]-4-(2-propen-1-yl)-4H-1,2,4-triazol-3-yl]ethyl]- [ACD/Index Name]
N-[1-(4-Allyl-5-{[2-(4-methoxyphenoxy)ethyl]sulfanyl}-4H-1,2,4-triazol-3-yl)ethyl]-2-(4-methoxyphenyl)acetamid [German] [ACD/IUPAC Name]
N-[1-(4-Allyl-5-{[2-(4-methoxyphenoxy)ethyl]sulfanyl}-4H-1,2,4-triazol-3-yl)ethyl]-2-(4-methoxyphenyl)acetamide [ACD/IUPAC Name]
N-[1-(4-Allyl-5-{[2-(4-méthoxyphénoxy)éthyl]sulfanyl}-4H-1,2,4-triazol-3-yl)éthyl]-2-(4-méthoxyphényl)acétamide [French] [ACD/IUPAC Name]
767324-82-3 [RN]
N-(1-{4-Allyl-5-[2-(4-methoxy-phenoxy)-ethylsulfanyl]-4H-[1,2,4]triazol-3-yl}-ethyl)-2-(4-methoxy-phenyl)-acetamide
N-[1-(4-allyl-5-{[2-(4-methoxyphenoxy)ethyl]thio}-4H-1,2,4-triazol-3-yl)ethyl]-2-(4-methoxyphenyl)acetamide
N-[1-[5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-2-(4-methoxyphenyl)acetamide
N-{1-[5-{[2-(4-methoxyphenoxy)ethyl]sulfanyl}-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]ethyl}-2-(4-methoxyphenyl)acetamide

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

MLS000538282 [DBID]
SMR000144322 [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: 1.589
    Molar Refractivity: 135.3±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 13
    #Rule of 5 Violations: 0
    ACD/LogP: 4.24
    ACD/LogD (pH 5.5): 4.06
    ACD/BCF (pH 5.5): 714.46
    ACD/KOC (pH 5.5): 3841.22
    ACD/LogD (pH 7.4): 4.06
    ACD/BCF (pH 7.4): 714.50
    ACD/KOC (pH 7.4): 3841.45
    Polar Surface Area: 113 Å2
    Polarizability: 53.6±0.5 10-24cm3
    Surface Tension: 43.4±7.0 dyne/cm
    Molar Volume: 401.8±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) =  4.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  641.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  278.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.27E-015  (Modified Grain method)
    Subcooled liquid VP: 5.9E-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):  0.0719
       log Kow used: 4.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.14616 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.89E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.187E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.81  (KowWin est)
  Log Kaw used:  -16.393  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.203
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1783
   Biowin2 (Non-Linear Model)     :   0.9979
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8293  (months      )
   Biowin4 (Primary Survey Model) :   3.5197  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1571
   Biowin6 (MITI Non-Linear Model):   0.0176
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4312
 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):  7.87E-010 Pa (5.9E-012 mm Hg)
  Log Koa (Koawin est  ): 21.203
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.81E+003 
       Octanol/air (Koa) model:  3.92E+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 = 120.6209 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.064 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    :  1.558E+007
      Log Koc:  7.192 

 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 = 3.005 (BCF = 1012)
       log Kow used: 4.81 (estimated)

 Volatilization from Water:
    Henry LC:  9.89E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.301E+015  hours   (5.419E+013 days)
    Half-Life from Model Lake : 1.419E+016  hours   (5.911E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              70.78  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    70.15  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       1.22e-006       1.95         1000       
   Water     6.84            1.44e+003    1000       
   Soil      79.5            2.88e+003    1000       
   Sediment  13.7            1.3e+004     0          
     Persistence Time: 3.31e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement