ChemSpider 2D Image | 3-[(2,6-Difluorobenzyl)sulfanyl]-5-(4-fluorophenyl)-4H-1,2,4-triazol-4-amine | C15H11F3N4S

3-[(2,6-Difluorobenzyl)sulfanyl]-5-(4-fluorophenyl)-4H-1,2,4-triazol-4-amine

  • Molecular FormulaC15H11F3N4S
  • Average mass336.335 Da
  • Monoisotopic mass336.065643 Da
  • ChemSpider ID812729

More details:

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

3-[(2,6-Difluorbenzyl)sulfanyl]-5-(4-fluorphenyl)-4H-1,2,4-triazol-4-amin [German] [ACD/IUPAC Name]
3-[(2,6-Difluorobenzyl)sulfanyl]-5-(4-fluorophenyl)-4H-1,2,4-triazol-4-amine [ACD/IUPAC Name]
3-[(2,6-Difluorobenzyl)sulfanyl]-5-(4-fluorophényl)-4H-1,2,4-triazol-4-amine [French] [ACD/IUPAC Name]
4H-1,2,4-Triazol-4-amine, 3-[[(2,6-difluorophenyl)methyl]thio]-5-(4-fluorophenyl)- [ACD/Index Name]
3-[(2,6-difluorophenyl)methylsulfanyl]-5-(4-fluorophenyl)-1,2,4-triazol-4-amine
3-[(2,6-difluorophenyl)methylthio]-5-(4-fluorophenyl)-1,2,4-triazole-4-ylamine
675830-70-3 [RN]

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

ZINC00525410 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 507.6±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.8±3.0 kJ/mol
    Flash Point: 260.8±32.9 °C
    Index of Refraction: 1.650
    Molar Refractivity: 83.4±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.49
    ACD/LogD (pH 5.5): 3.09
    ACD/BCF (pH 5.5): 131.25
    ACD/KOC (pH 5.5): 1142.18
    ACD/LogD (pH 7.4): 3.09
    ACD/BCF (pH 7.4): 131.25
    ACD/KOC (pH 7.4): 1142.23
    Polar Surface Area: 82 Å2
    Polarizability: 33.1±0.5 10-24cm3
    Surface Tension: 47.3±7.0 dyne/cm
    Molar Volume: 228.8±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) =  3.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  449.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.44E-009  (Modified Grain method)
    Subcooled liquid VP: 4.95E-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):  7.143
       log Kow used: 3.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  92.741 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.96E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.849E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.54  (KowWin est)
  Log Kaw used:  -10.613  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.153
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.8425
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2351  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4029  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2345
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1607
 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):  6.6E-005 Pa (4.95E-007 mm Hg)
  Log Koa (Koawin est  ): 14.153
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0455 
       Octanol/air (Koa) model:  34.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.621 
       Mackay model           :  0.784 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.8574 E-12 cm3/molecule-sec
      Half-Life =     0.832 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.983 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.703 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.187E+006
      Log Koc:  6.503 

 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 = 2.023 (BCF = 105.5)
       log Kow used: 3.54 (estimated)

 Volatilization from Water:
    Henry LC:  5.96E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.802E+009  hours   (7.507E+007 days)
    Half-Life from Model Lake : 1.965E+010  hours   (8.189E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              13.97  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.78  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       3.48e-006       20           1000       
   Water     4.72            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.574           3.89e+004    0          
     Persistence Time: 7.64e+003 hr

    Click to predict properties on the Chemicalize site


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