ChemSpider 2D Image | N-(4-Ethylbenzyl)-3-[(4-fluorobenzyl)sulfanyl]-4H-1,2,4-triazol-4-amine | C18H19FN4S

N-(4-Ethylbenzyl)-3-[(4-fluorobenzyl)sulfanyl]-4H-1,2,4-triazol-4-amine

  • Molecular FormulaC18H19FN4S
  • Average mass342.434 Da
  • Monoisotopic mass342.131439 Da
  • ChemSpider ID728446

More details:

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

4H-1,2,4-Triazol-4-amine, N-[(4-ethylphenyl)methyl]-3-[[(4-fluorophenyl)methyl]thio]- [ACD/Index Name]
N-(4-Ethylbenzyl)-3-[(4-fluorbenzyl)sulfanyl]-4H-1,2,4-triazol-4-amin [German] [ACD/IUPAC Name]
N-(4-Ethylbenzyl)-3-[(4-fluorobenzyl)sulfanyl]-4H-1,2,4-triazol-4-amine [ACD/IUPAC Name]
N-(4-Éthylbenzyl)-3-[(4-fluorobenzyl)sulfanyl]-4H-1,2,4-triazol-4-amine [French] [ACD/IUPAC Name]
695170-83-3 [RN]
N-(4-ethylbenzyl)-3-[(4-fluorobenzyl)thio]-4H-1,2,4-triazol-4-amine
N-(4-ethylbenzyl)-N-{3-[(4-fluorobenzyl)sulfanyl]-4H-1,2,4-triazol-4-yl}amine
N-[(4-ethylphenyl)methyl]-3-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
SJDJJFCHJXGGKC-UHFFFAOYSA-N

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

AN-465/41991093 [DBID]
ZINC00359910 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 524.5±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.8±3.0 kJ/mol
    Flash Point: 271.0±32.9 °C
    Index of Refraction: 1.626
    Molar Refractivity: 98.5±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.84
    ACD/LogD (pH 5.5): 4.08
    ACD/BCF (pH 5.5): 746.10
    ACD/KOC (pH 5.5): 3962.08
    ACD/LogD (pH 7.4): 4.08
    ACD/BCF (pH 7.4): 746.28
    ACD/KOC (pH 7.4): 3962.99
    Polar Surface Area: 68 Å2
    Polarizability: 39.0±0.5 10-24cm3
    Surface Tension: 45.0±7.0 dyne/cm
    Molar Volume: 278.3±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) =  4.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  455.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.58E-009  (Modified Grain method)
    Subcooled liquid VP: 3.68E-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):  0.7135
       log Kow used: 4.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.0377 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.48E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.155E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.67  (KowWin est)
  Log Kaw used:  -10.218  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.888
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1708
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9606  (months      )
   Biowin4 (Primary Survey Model) :   3.2986  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3819
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2388
 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):  4.91E-005 Pa (3.68E-007 mm Hg)
  Log Koa (Koawin est  ): 14.888
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0611 
       Octanol/air (Koa) model:  190 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.688 
       Mackay model           :  0.83 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.5958 E-12 cm3/molecule-sec
      Half-Life =     0.402 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.826 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.759 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.525E+006
      Log Koc:  6.742 

 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 = 2.892 (BCF = 780.5)
       log Kow used: 4.67 (estimated)

 Volatilization from Water:
    Henry LC:  1.48E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.321E+008  hours   (3.05E+007 days)
    Half-Life from Model Lake : 7.986E+009  hours   (3.328E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              64.58  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.99  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       2.58e-005       9.65         1000       
   Water     7.26            1.44e+003    1000       
   Soil      82.1            2.88e+003    1000       
   Sediment  10.6            1.3e+004     0          
     Persistence Time: 3.2e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement