ChemSpider 2D Image | N-[(E)-{4-[(4-Chlorophenyl)sulfanyl]phenyl}methylene]-4H-1,2,4-triazol-4-amine | C15H11ClN4S

N-[(E)-{4-[(4-Chlorophenyl)sulfanyl]phenyl}methylene]-4H-1,2,4-triazol-4-amine

  • Molecular FormulaC15H11ClN4S
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5258235

  • Double-bond stereo - Double-bond stereo

More details:

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

(E)-1-{4-[(4-Chlorophenyl)sulfanyl]phenyl}-N-(4H-1,2,4-triazol-4-yl)methanimine [ACD/IUPAC Name]
(E)-1-{4-[(4-Chlorophényl)sulfanyl]phényl}-N-(4H-1,2,4-triazol-4-yl)méthanimine [French] [ACD/IUPAC Name]
(E)-1-{4-[(4-Chlorphenyl)sulfanyl]phenyl}-N-(4H-1,2,4-triazol-4-yl)methanimin [German] [ACD/IUPAC Name]
4H-1,2,4-Triazol-4-amine, N-[(1E)-[4-[(4-chlorophenyl)thio]phenyl]methylene]- [ACD/Index Name]
N-[(E)-{4-[(4-Chlorophenyl)sulfanyl]phenyl}methylene]-4H-1,2,4-triazol-4-amine
(E)-1-[4-(4-chlorophenyl)sulfanylphenyl]-N-(1,2,4-triazol-4-yl)methanimine
[4-(4-Chloro-phenylsulfanyl)-benzylidene]-[1,2,4]triazol-4-yl-amine
676151-31-8 [RN]
N-[(E)-{4-[(4-chlorophenyl)sulfanyl]phenyl}methylidene]-4H-1,2,4-triazol-4-amine
N-{4-[(4-chlorophenyl)sulfanyl]benzylidene}-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) =  3.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  436.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.47E-008  (Modified Grain method)
    Subcooled liquid VP: 1.05E-006 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):  12.83
       log Kow used: 3.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  60.489 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.63E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.974E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.39  (KowWin est)
  Log Kaw used:  -7.723  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.113
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4153
   Biowin2 (Non-Linear Model)     :   0.0300
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2969  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2282  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1458
   Biowin6 (MITI Non-Linear Model):   0.0049
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4874
 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):  0.00014 Pa (1.05E-006 mm Hg)
  Log Koa (Koawin est  ): 11.113
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0214 
       Octanol/air (Koa) model:  0.0318 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.436 
       Mackay model           :  0.632 
       Octanol/air (Koa) model:  0.718 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.8375 E-12 cm3/molecule-sec
      Half-Life =     0.513 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.160 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.534 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.248E+006
      Log Koc:  6.096 

 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 = 1.909 (BCF = 81.17)
       log Kow used: 3.39 (estimated)

 Volatilization from Water:
    Henry LC:  4.63E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.244E+006  hours   (9.348E+004 days)
    Half-Life from Model Lake : 2.448E+007  hours   (1.02E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              10.76  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.60  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       0.00689         12.3         1000       
   Water     11.9            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  0.664           8.1e+003     0          
     Persistence Time: 1.81e+003 hr

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