ChemSpider 2D Image | N-[(E)-(4-Fluorophenyl)methylene]-3-[(4-methylbenzyl)sulfanyl]-4H-1,2,4-triazol-4-amine | C17H15FN4S

N-[(E)-(4-Fluorophenyl)methylene]-3-[(4-methylbenzyl)sulfanyl]-4H-1,2,4-triazol-4-amine

  • Molecular FormulaC17H15FN4S
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5260470

  • Double-bond stereo - Double-bond stereo

More details:

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

(E)-1-(4-Fluorophenyl)-N-{3-[(4-methylbenzyl)sulfanyl]-4H-1,2,4-triazol-4-yl}methanimine [ACD/IUPAC Name]
(E)-1-(4-Fluorophényl)-N-{3-[(4-méthylbenzyl)sulfanyl]-4H-1,2,4-triazol-4-yl}méthanimine [French] [ACD/IUPAC Name]
(E)-1-(4-Fluorphenyl)-N-{3-[(4-methylbenzyl)sulfanyl]-4H-1,2,4-triazol-4-yl}methanimin [German] [ACD/IUPAC Name]
4H-1,2,4-Triazol-4-amine, N-[(1E)-(4-fluorophenyl)methylene]-3-[[(4-methylphenyl)methyl]thio]- [ACD/Index Name]
N-[(E)-(4-Fluorophenyl)methylene]-3-[(4-methylbenzyl)sulfanyl]-4H-1,2,4-triazol-4-amine
(E)-1-(4-fluorophenyl)-N-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methanimine
(E)-N-(4-fluorobenzylidene)-3-((4-methylbenzyl)thio)-4H-1,2,4-triazol-4-amine
4-[(1E)-2-(4-fluorophenyl)-1-azavinyl]-3-[(4-methylphenyl)methylthio]-1,2,4-triazole
n-(4-fluorobenzylidene)-3-[(4-methylbenzyl)sulfanyl]-4h-1,2,4-triazol-4-amine

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

No predicted properties have been calculated for this compound.

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  438.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.11E-008  (Modified Grain method)
    Subcooled liquid VP: 9.44E-007 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):  3.017
       log Kow used: 4.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.862 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.25E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.004E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.04  (KowWin est)
  Log Kaw used:  -7.877  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.917
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1632
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9961  (months      )
   Biowin4 (Primary Survey Model) :   3.3218  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1915
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3688
 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):  0.000126 Pa (9.44E-007 mm Hg)
  Log Koa (Koawin est  ): 11.917
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0238 
       Octanol/air (Koa) model:  0.203 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.463 
       Mackay model           :  0.656 
       Octanol/air (Koa) model:  0.942 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.1466 E-12 cm3/molecule-sec
      Half-Life =     0.559 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.704 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.559 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.806E+006
      Log Koc:  6.581 

 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 = 2.414 (BCF = 259.6)
       log Kow used: 4.04 (estimated)

 Volatilization from Water:
    Henry LC:  3.25E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.255E+006  hours   (1.356E+005 days)
    Half-Life from Model Lake :  3.55E+007  hours   (1.479E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              31.92  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    31.59  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       0.00322         13.4         1000       
   Water     8.49            1.44e+003    1000       
   Soil      88.7            2.88e+003    1000       
   Sediment  2.81            1.3e+004     0          
     Persistence Time: 2.91e+003 hr

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