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Search term: MF = 'C_{17}H_{16}FN_{3}S'
ChemSpider 2D Image | 4-fluorobenzyl 4-methyl-5-(3-methylphenyl)-4H-1,2,4-triazol-3-yl sulfide | C17H16FN3S

4-fluorobenzyl 4-methyl-5-(3-methylphenyl)-4H-1,2,4-triazol-3-yl sulfide

  • Molecular FormulaC17H16FN3S
  • Average mass313.392 Da
  • Monoisotopic mass313.104889 Da
  • ChemSpider ID3604830

More details:

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

3-[(4-Fluorbenzyl)sulfanyl]-4-methyl-5-(3-methylphenyl)-4H-1,2,4-triazol [German] [ACD/IUPAC Name]
3-[(4-Fluorobenzyl)sulfanyl]-4-methyl-5-(3-methylphenyl)-4H-1,2,4-triazole [ACD/IUPAC Name]
3-[(4-Fluorobenzyl)sulfanyl]-4-méthyl-5-(3-méthylphényl)-4H-1,2,4-triazole [French] [ACD/IUPAC Name]
4-fluorobenzyl 4-methyl-5-(3-methylphenyl)-4H-1,2,4-triazol-3-yl sulfide
4H-1,2,4-Triazole, 3-[[(4-fluorophenyl)methyl]thio]-4-methyl-5-(3-methylphenyl)- [ACD/Index Name]
MFCD04121650 [MDL number]
3-{[(4-fluorophenyl)methyl]sulfanyl}-4-methyl-5-(3-methylphenyl)-4H-1,2,4-triazole
4-FLUOROBENZYL-4-METHYL-5-(3-METHYLPHENYL)-4H-1,2,4-TRIAZOL-3-YL SULFIDE
882749-54-4 [RN]
JS-2710

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 503.6±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.3±3.0 kJ/mol
    Flash Point: 258.4±32.9 °C
    Index of Refraction: 1.624
    Molar Refractivity: 90.6±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.15
    ACD/LogD (pH 5.5): 4.55
    ACD/BCF (pH 5.5): 1692.93
    ACD/KOC (pH 5.5): 7122.63
    ACD/LogD (pH 7.4): 4.55
    ACD/BCF (pH 7.4): 1693.15
    ACD/KOC (pH 7.4): 7123.56
    Polar Surface Area: 56 Å2
    Polarizability: 35.9±0.5 10-24cm3
    Surface Tension: 42.3±7.0 dyne/cm
    Molar Volume: 256.6±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) =  5.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  435.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.5E-008  (Modified Grain method)
    Subcooled liquid VP: 1.1E-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):  0.4117
       log Kow used: 5.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.86603 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.59E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.504E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.15  (KowWin est)
  Log Kaw used:  -6.508  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.658
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1570
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0248  (months      )
   Biowin4 (Primary Survey Model) :   3.3405  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1509
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3860
 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):  0.000147 Pa (1.1E-006 mm Hg)
  Log Koa (Koawin est  ): 11.658
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0205 
       Octanol/air (Koa) model:  0.112 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.425 
       Mackay model           :  0.621 
       Octanol/air (Koa) model:  0.899 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.4758 E-12 cm3/molecule-sec
      Half-Life =     0.549 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.590 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.523 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.889E+006
      Log Koc:  6.276 

 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 = 3.264 (BCF = 1835)
       log Kow used: 5.15 (estimated)

 Volatilization from Water:
    Henry LC:  7.59E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.366E+005  hours   (5690 days)
    Half-Life from Model Lake :  1.49E+006  hours   (6.208E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              81.93  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.22  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       0.0412          13.2         1000       
   Water     5.98            1.44e+003    1000       
   Soil      68.8            2.88e+003    1000       
   Sediment  25.2            1.3e+004     0          
     Persistence Time: 3.35e+003 hr

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