ChemSpider 2D Image | 2-[(4-Allyl-5-{2-[(2-fluorophenyl)amino]-2-oxoethyl}-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide | C22H21FN6O4S

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

  • Molecular FormulaC22H21FN6O4S
  • Average mass484.503 Da
  • Monoisotopic mass484.132904 Da
  • ChemSpider ID1659799

More details:

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

2-[(4-Allyl-5-{2-[(2-fluorophenyl)amino]-2-oxoethyl}-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide [ACD/IUPAC Name]
2-[(4-Allyl-5-{2-[(2-fluorophényl)amino]-2-oxoéthyl}-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-méthyl-5-nitrophényl)acétamide [French] [ACD/IUPAC Name]
2-[(4-Allyl-5-{2-[(2-fluorphenyl)amino]-2-oxoethyl}-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamid [German] [ACD/IUPAC Name]
4H-1,2,4-Triazole-3-acetamide, N-(2-fluorophenyl)-5-[[2-[(2-methyl-5-nitrophenyl)amino]-2-oxoethyl]thio]-4-(2-propen-1-yl)- [ACD/Index Name]
2-[(4-allyl-5-{2-[(2-fluorophenyl)amino]-2-oxoethyl}-4H-1,2,4-triazol-3-yl)thio]-N-(2-methyl-5-nitrophenyl)acetamide
2-{[5-{2-[(2-fluorophenyl)amino]-2-oxoethyl}-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2-methyl-5-nitrophenyl)acetamide
2-{4-Allyl-5-[(2-methyl-5-nitro-phenylcarbamoyl)-methylsulfanyl]-4H-[1,2,4]triazol-3-yl}-N-(2-fluoro-phenyl)-acetamide
767325-27-9 [RN]
N-(2-fluorophenyl)-2-[5-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]acetamide

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

ZINC02867120 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.656
    Molar Refractivity: 127.1±0.5 cm3
    #H bond acceptors: 10
    #H bond donors: 2
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 1
    ACD/LogP: 4.22
    ACD/LogD (pH 5.5): 3.37
    ACD/BCF (pH 5.5): 212.40
    ACD/KOC (pH 5.5): 1612.05
    ACD/LogD (pH 7.4): 3.37
    ACD/BCF (pH 7.4): 212.40
    ACD/KOC (pH 7.4): 1612.03
    Polar Surface Area: 160 Å2
    Polarizability: 50.4±0.5 10-24cm3
    Surface Tension: 55.4±7.0 dyne/cm
    Molar Volume: 346.0±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) =  3.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  727.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  318.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.54E-017  (Modified Grain method)
    Subcooled liquid VP: 3.13E-014 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):  0.981
       log Kow used: 3.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.25326 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.79E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.001E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.01  (KowWin est)
  Log Kaw used:  -17.497  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.507
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0685
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2938  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3276  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4855
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8439
 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):  4.17E-012 Pa (3.13E-014 mm Hg)
  Log Koa (Koawin est  ): 20.507
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.19E+005 
       Octanol/air (Koa) model:  7.89E+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 =  39.1554 E-12 cm3/molecule-sec
      Half-Life =     0.273 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.278 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    :  1.768E+006
      Log Koc:  6.248 

 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 = 1.619 (BCF = 41.63)
       log Kow used: 3.01 (estimated)

 Volatilization from Water:
    Henry LC:  7.79E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.654E+016  hours   (6.893E+014 days)
    Half-Life from Model Lake : 1.805E+017  hours   (7.52E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               5.78  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.65  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       1.19e-005       5.1          1000       
   Water     6.78            4.32e+003    1000       
   Soil      93              8.64e+003    1000       
   Sediment  0.196           3.89e+004    0          
     Persistence Time: 6.52e+003 hr

    Click to predict properties on the Chemicalize site


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