ChemSpider 2D Image | N-{[4-Allyl-5-({2-[(3-fluorophenyl)amino]-2-oxoethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-4-methoxybenzamide | C22H22FN5O3S

N-{[4-Allyl-5-({2-[(3-fluorophenyl)amino]-2-oxoethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-4-methoxybenzamide

  • Molecular FormulaC22H22FN5O3S
  • Average mass455.505 Da
  • Monoisotopic mass455.142731 Da
  • ChemSpider ID1674204

More details:

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

Benzamide, N-[[5-[[2-[(3-fluorophenyl)amino]-2-oxoethyl]thio]-4-(2-propen-1-yl)-4H-1,2,4-triazol-3-yl]methyl]-4-methoxy- [ACD/Index Name]
N-{[4-Allyl-5-({2-[(3-fluorophenyl)amino]-2-oxoethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-4-methoxybenzamide [ACD/IUPAC Name]
N-{[4-Allyl-5-({2-[(3-fluorophényl)amino]-2-oxoéthyl}sulfanyl)-4H-1,2,4-triazol-3-yl]méthyl}-4-méthoxybenzamide [French] [ACD/IUPAC Name]
N-{[4-Allyl-5-({2-[(3-fluorphenyl)amino]-2-oxoethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-4-methoxybenzamid [German] [ACD/IUPAC Name]
767325-81-5 [RN]
N-[[5-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
N-{[4-allyl-5-({2-[(3-fluorophenyl)amino]-2-oxoethyl}thio)-4H-1,2,4-triazol-3-yl]methyl}-4-methoxybenzamide
N-{[5-({2-[(3-fluorophenyl)amino]-2-oxoethyl}sulfanyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]methyl}-4-methoxybenzamide
N-{4-Allyl-5-[(3-fluoro-phenylcarbamoyl)-methylsulfanyl]-4H-[1,2,4]triazol-3-ylmethyl}-4-methoxy-benzamide

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

ZINC02885316 [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: 1.626
    Molar Refractivity: 122.9±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 4.03
    ACD/LogD (pH 5.5): 2.97
    ACD/BCF (pH 5.5): 106.85
    ACD/KOC (pH 5.5): 985.80
    ACD/LogD (pH 7.4): 2.97
    ACD/BCF (pH 7.4): 106.85
    ACD/KOC (pH 7.4): 985.81
    Polar Surface Area: 123 Å2
    Polarizability: 48.7±0.5 10-24cm3
    Surface Tension: 48.8±7.0 dyne/cm
    Molar Volume: 347.3±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) =  3.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  683.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  298.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.14E-016  (Modified Grain method)
    Subcooled liquid VP: 4.63E-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):  2.347
       log Kow used: 3.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.885 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.33E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.057E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.24  (KowWin est)
  Log Kaw used:  -16.468  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.708
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2729
   Biowin2 (Non-Linear Model)     :   0.0017
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6191  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.6920  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0493
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1406
 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):  6.17E-011 Pa (4.63E-013 mm Hg)
  Log Koa (Koawin est  ): 19.708
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.86E+004 
       Octanol/air (Koa) model:  1.25E+007 
   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 =  78.1130 E-12 cm3/molecule-sec
      Half-Life =     0.137 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.643 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    :  2.026E+005
      Log Koc:  5.307 

 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 = 1.796 (BCF = 62.47)
       log Kow used: 3.24 (estimated)

 Volatilization from Water:
    Henry LC:  8.33E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   1.5E+015  hours   (6.25E+013 days)
    Half-Life from Model Lake : 1.636E+016  hours   (6.819E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               8.33  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.19  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       6.89e-006       2.87         1000       
   Water     5.61            4.32e+003    1000       
   Soil      94.1            8.64e+003    1000       
   Sediment  0.297           3.89e+004    0          
     Persistence Time: 7.11e+003 hr

    Click to predict properties on the Chemicalize site


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