ChemSpider 2D Image | N-[1-(4-Allyl-5-{[2-(4-methoxyphenoxy)ethyl]sulfanyl}-4H-1,2,4-triazol-3-yl)-2-methylpropyl]-4-methoxybenzamide | C26H32N4O4S

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

  • Molecular FormulaC26H32N4O4S
  • Average mass496.622 Da
  • Monoisotopic mass496.214417 Da
  • ChemSpider ID2237581

More details:






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

Benzamide, 4-methoxy-N-[1-[5-[[2-(4-methoxyphenoxy)ethyl]thio]-4-(2-propen-1-yl)-4H-1,2,4-triazol-3-yl]-2-methylpropyl]- [ACD/Index Name]
N-[1-(4-Allyl-5-{[2-(4-methoxyphenoxy)ethyl]sulfanyl}-4H-1,2,4-triazol-3-yl)-2-methylpropyl]-4-methoxybenzamid [German] [ACD/IUPAC Name]
N-[1-(4-Allyl-5-{[2-(4-methoxyphenoxy)ethyl]sulfanyl}-4H-1,2,4-triazol-3-yl)-2-methylpropyl]-4-methoxybenzamide [ACD/IUPAC Name]
N-[1-(4-Allyl-5-{[2-(4-méthoxyphénoxy)éthyl]sulfanyl}-4H-1,2,4-triazol-3-yl)-2-méthylpropyl]-4-méthoxybenzamide [French] [ACD/IUPAC Name]
4-methoxy-N-[1-[5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
4-methoxy-N-{1-[5-{[2-(4-methoxyphenoxy)ethyl]sulfanyl}-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]-2-methylpropyl}benzamide
767324-92-5 [RN]
N-(1-{4-Allyl-5-[2-(4-methoxy-phenoxy)-ethylsulfanyl]-4H-[1,2,4]triazol-3-yl}-2-methyl-propyl)-4-methoxy-benzamide
N-[1-(4-allyl-5-{[2-(4-methoxyphenoxy)ethyl]thio}-4H-1,2,4-triazol-3-yl)-2-methylpropyl]-4-methoxybenzamide

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

MLS000538284 [DBID]
SMR000144324 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.585
Molar Refractivity: 139.8±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 5.60
ACD/LogD (pH 5.5): 4.77
ACD/BCF (pH 5.5): 2481.26
ACD/KOC (pH 5.5): 9364.68
ACD/LogD (pH 7.4): 4.77
ACD/BCF (pH 7.4): 2481.45
ACD/KOC (pH 7.4): 9365.38
Polar Surface Area: 113 Å2
Polarizability: 55.4±0.5 10-24cm3
Surface Tension: 42.1±7.0 dyne/cm
Molar Volume: 417.0±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) =  5.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  646.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  280.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.59E-015  (Modified Grain method)
    Subcooled liquid VP: 4.45E-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):  0.00671
       log Kow used: 5.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.020535 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.28E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.418E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.91  (KowWin est)
  Log Kaw used:  -15.757  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.667
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1170
   Biowin2 (Non-Linear Model)     :   0.9955
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8731  (months      )
   Biowin4 (Primary Survey Model) :   3.5680  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1208
   Biowin6 (MITI Non-Linear Model):   0.0123
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5548
 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):  5.93E-010 Pa (4.45E-012 mm Hg)
  Log Koa (Koawin est  ): 21.667
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.06E+003 
       Octanol/air (Koa) model:  1.14E+009 
   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 = 117.7074 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.090 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    :  1.074E+007
      Log Koc:  7.031 

 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 = 3.853 (BCF = 7131)
       log Kow used: 5.91 (estimated)

 Volatilization from Water:
    Henry LC:  4.28E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.049E+014  hours   (1.27E+013 days)
    Half-Life from Model Lake : 3.326E+015  hours   (1.386E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              91.73  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    90.96  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       4.62e-006       1.99         1000       
   Water     2.63            1.44e+003    1000       
   Soil      51.9            2.88e+003    1000       
   Sediment  45.5            1.3e+004     0          
     Persistence Time: 5.07e+003 hr




                    

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