ChemSpider 2D Image | 2-({4-Allyl-5-[(2-methyl-1H-indol-3-yl)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-N-(4-ethoxyphenyl)acetamide | C25H27N5O2S

2-({4-Allyl-5-[(2-methyl-1H-indol-3-yl)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-N-(4-ethoxyphenyl)acetamide

  • Molecular FormulaC25H27N5O2S
  • Average mass461.579 Da
  • Monoisotopic mass461.188538 Da
  • ChemSpider ID3038230

More details:

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

2-({4-Allyl-5-[(2-methyl-1H-indol-3-yl)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-N-(4-ethoxyphenyl)acetamid [German] [ACD/IUPAC Name]
2-({4-Allyl-5-[(2-methyl-1H-indol-3-yl)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-N-(4-ethoxyphenyl)acetamide [ACD/IUPAC Name]
2-({4-Allyl-5-[(2-méthyl-1H-indol-3-yl)méthyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-N-(4-éthoxyphényl)acétamide [French] [ACD/IUPAC Name]
Acetamide, N-(4-ethoxyphenyl)-2-[[5-[(2-methyl-1H-indol-3-yl)methyl]-4-(2-propen-1-yl)-4H-1,2,4-triazol-3-yl]thio]- [ACD/Index Name]
2-[4-Allyl-5-(2-methyl-1H-indol-3-ylmethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-N-(4-ethoxy-phenyl)-acetamide
N-(4-ethoxyphenyl)-2-({5-[(2-methyl-1H-indol-3-yl)methyl]-4-(prop-2-en-1-yl)-1,2,4-triazol-3-yl}sulfanyl)acetamide
N-(4-ethoxyphenyl)-2-({5-[(2-methyl-1H-indol-3-yl)methyl]-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl}sulfanyl)acetamide

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.649
Molar Refractivity: 133.2±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 5.22
ACD/LogD (pH 5.5): 4.97
ACD/BCF (pH 5.5): 3532.72
ACD/KOC (pH 5.5): 12058.68
ACD/LogD (pH 7.4): 4.97
ACD/BCF (pH 7.4): 3533.57
ACD/KOC (pH 7.4): 12061.58
Polar Surface Area: 110 Å2
Polarizability: 52.8±0.5 10-24cm3
Surface Tension: 48.5±7.0 dyne/cm
Molar Volume: 365.9±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) =  5.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  684.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  298.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.9E-016  (Modified Grain method)
    Subcooled liquid VP: 4.4E-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):  0.02645
       log Kow used: 5.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.015315 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.33E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.955E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.48  (KowWin est)
  Log Kaw used:  -17.265  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.745
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9792
   Biowin2 (Non-Linear Model)     :   0.9274
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9171  (months      )
   Biowin4 (Primary Survey Model) :   3.3273  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1205
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0329
 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):  5.87E-011 Pa (4.4E-013 mm Hg)
  Log Koa (Koawin est  ): 22.745
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.11E+004 
       Octanol/air (Koa) model:  1.36E+010 
   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 = 251.2905 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.511 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    :  8.794E+006
      Log Koc:  6.944 

 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 = 3.517 (BCF = 3292)
       log Kow used: 5.48 (estimated)

 Volatilization from Water:
    Henry LC:  1.33E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.458E+015  hours   (3.941E+014 days)
    Half-Life from Model Lake : 1.032E+017  hours   (4.299E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              88.02  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.28  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       1.93e-006       0.978        1000       
   Water     4.13            1.44e+003    1000       
   Soil      61.8            2.88e+003    1000       
   Sediment  34.1            1.3e+004     0          
     Persistence Time: 4.26e+003 hr

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