ChemSpider 2D Image | 3-[(4-Methylbenzyl)sulfanyl]-N-[(E)-1-naphthylmethylene]-4H-1,2,4-triazol-4-amine | C21H18N4S

3-[(4-Methylbenzyl)sulfanyl]-N-[(E)-1-naphthylmethylene]-4H-1,2,4-triazol-4-amine

  • Molecular FormulaC21H18N4S
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5264456
  • Double-bond stereo - Double-bond stereo


More details:






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

(E)-N-{3-[(4-Methylbenzyl)sulfanyl]-4H-1,2,4-triazol-4-yl}-1-(1-naphthyl)methanimin [German] [ACD/IUPAC Name]
(E)-N-{3-[(4-Methylbenzyl)sulfanyl]-4H-1,2,4-triazol-4-yl}-1-(1-naphthyl)methanimine [ACD/IUPAC Name]
(E)-N-{3-[(4-Méthylbenzyl)sulfanyl]-4H-1,2,4-triazol-4-yl}-1-(1-naphtyl)méthanimine [French] [ACD/IUPAC Name]
3-[(4-Methylbenzyl)sulfanyl]-N-[(E)-1-naphthylmethylene]-4H-1,2,4-triazol-4-amine
4H-1,2,4-Triazol-4-amine, 3-[[(4-methylphenyl)methyl]thio]-N-[(1E)-1-naphthalenylmethylene]- [ACD/Index Name]
(E)-N-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-naphthalen-1-ylmethanimine
4-((1E)-2-naphthyl-1-azavinyl)-3-[(4-methylphenyl)methylthio]-1,2,4-triazole

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

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) =  5.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  512.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.17E-010  (Modified Grain method)
    Subcooled liquid VP: 1.35E-008 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):  0.2842
       log Kow used: 5.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.37776 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.72E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.942E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.02  (KowWin est)
  Log Kaw used:  -8.954  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.974
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6316
   Biowin2 (Non-Linear Model)     :   0.1818
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3322  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2620  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2797
   Biowin6 (MITI Non-Linear Model):   0.0026
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6551
 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):  1.8E-006 Pa (1.35E-008 mm Hg)
  Log Koa (Koawin est  ): 13.974
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.67 
       Octanol/air (Koa) model:  23.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.984 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.4527 E-12 cm3/molecule-sec
      Half-Life =     0.159 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.903 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.664E+007
      Log Koc:  7.426 

 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 = 3.166 (BCF = 1464)
       log Kow used: 5.02 (estimated)

 Volatilization from Water:
    Henry LC:  2.72E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.075E+007  hours   (1.698E+006 days)
    Half-Life from Model Lake : 4.446E+008  hours   (1.852E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              78.33  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.64  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       0.0135          3.81         1000       
   Water     8.43            900          1000       
   Soil      71.4            1.8e+003     1000       
   Sediment  20.1            8.1e+003     0          
     Persistence Time: 2.12e+003 hr




                    

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