ChemSpider 2D Image | N-(2-Ethoxyphenyl)-2-({4-(4-fluorophenyl)-5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetamide | C24H24FN5O2S

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

  • Molecular FormulaC24H24FN5O2S
  • Average mass465.543 Da
  • Monoisotopic mass465.163483 Da
  • ChemSpider ID4467895

More details:

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

Acetamide, N-(2-ethoxyphenyl)-2-[[4-(4-fluorophenyl)-5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4H-1,2,4-triazol-3-yl]thio]- [ACD/Index Name]
N-(2-Ethoxyphenyl)-2-({4-(4-fluorophenyl)-5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetamide [ACD/IUPAC Name]
N-(2-Éthoxyphényl)-2-({4-(4-fluorophényl)-5-[(1-méthyl-1H-pyrrol-2-yl)méthyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acétamide [French] [ACD/IUPAC Name]
N-(2-Ethoxyphenyl)-2-({4-(4-fluorphenyl)-5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetamid [German] [ACD/IUPAC Name]
2-[[4-(4-fluorophenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]thio]-N-o-phenetyl-acetamide
847393-85-5 [RN]
N-(2-ethoxyphenyl)-2-((4-(4-fluorophenyl)-5-((1-methyl-1H-pyrrol-2-yl)methyl)-4H-1,2,4-triazol-3-yl)thio)acetamide
N-(2-ethoxyphenyl)-2-[[4-(4-fluorophenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
N-(2-ethoxyphenyl)-2-{[4-(4-fluorophenyl)-5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide

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

MLS000118736 [DBID]
SMR000095676 [DBID]

    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: 1.640
    Molar Refractivity: 129.6±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 5.12
    ACD/LogD (pH 5.5): 4.88
    ACD/BCF (pH 5.5): 3021.15
    ACD/KOC (pH 5.5): 10781.50
    ACD/LogD (pH 7.4): 4.88
    ACD/BCF (pH 7.4): 3021.66
    ACD/KOC (pH 7.4): 10783.33
    Polar Surface Area: 99 Å2
    Polarizability: 51.4±0.5 10-24cm3
    Surface Tension: 48.4±7.0 dyne/cm
    Molar Volume: 359.7±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) =  4.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  646.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  281.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.42E-015  (Modified Grain method)
    Subcooled liquid VP: 4.36E-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):  0.2482
       log Kow used: 4.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.17561 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.98E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.584E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.31  (KowWin est)
  Log Kaw used:  -18.789  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.099
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1126
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5762  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4035  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1993
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8325
 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):  5.81E-010 Pa (4.36E-012 mm Hg)
  Log Koa (Koawin est  ): 23.099
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.16E+003 
       Octanol/air (Koa) model:  3.08E+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 = 212.7073 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.603 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  8.394E+006
      Log Koc:  6.924 

 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 = 2.618 (BCF = 415)
       log Kow used: 4.31 (estimated)

 Volatilization from Water:
    Henry LC:  3.98E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.174E+017  hours   (1.323E+016 days)
    Half-Life from Model Lake : 3.463E+018  hours   (1.443E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              45.81  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    45.36  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       2.66e-009       1.21         1000       
   Water     3.76            4.32e+003    1000       
   Soil      92.7            8.64e+003    1000       
   Sediment  3.59            3.89e+004    0          
     Persistence Time: 8.38e+003 hr

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