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Search term: MF = 'C_{17}H_{16}FN_{3}S'
ChemSpider 2D Image | 3-(4-Fluorophenyl)-2-phenyltetrahydro-1H,5H-pyrazolo[1,2-a][1,2,4]triazole-1-thione | C17H16FN3S

3-(4-Fluorophenyl)-2-phenyltetrahydro-1H,5H-pyrazolo[1,2-a][1,2,4]triazole-1-thione

  • Molecular FormulaC17H16FN3S
  • Average mass313.392 Da
  • Monoisotopic mass313.104889 Da
  • ChemSpider ID3779141

More details:

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

1H,5H-Pyrazolo[1,2-a][1,2,4]triazole-1-thione, 3-(4-fluorophenyl)tetrahydro-2-phenyl- [ACD/Index Name]
3-(4-Fluorophenyl)-2-phenyltetrahydro-1H,5H-pyrazolo[1,2-a][1,2,4]triazole-1-thione [ACD/IUPAC Name]
3-(4-Fluorophényl)-2-phényltétrahydro-1H,5H-pyrazolo[1,2-a][1,2,4]triazole-1-thione [French] [ACD/IUPAC Name]
3-(4-Fluorphenyl)-2-phenyltetrahydro-1H,5H-pyrazolo[1,2-a][1,2,4]triazol-1-thion [German] [ACD/IUPAC Name]
1-(4-fluorophenyl)-2-phenyl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione
3-(4-Fluoro-phenyl)-2-phenyl-tetrahydro-pyrazolo[1,2-a][1,2,4]triazole-1-thione
449773-37-9 [RN]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 414.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.8±3.0 kJ/mol
    Flash Point: 204.7±31.5 °C
    Index of Refraction: 1.728
    Molar Refractivity: 89.4±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.44
    ACD/LogD (pH 5.5): 2.72
    ACD/BCF (pH 5.5): 68.25
    ACD/KOC (pH 5.5): 715.28
    ACD/LogD (pH 7.4): 2.72
    ACD/BCF (pH 7.4): 68.25
    ACD/KOC (pH 7.4): 715.29
    Polar Surface Area: 42 Å2
    Polarizability: 35.4±0.5 10-24cm3
    Surface Tension: 70.3±5.0 dyne/cm
    Molar Volume: 224.4±5.0 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) =  4.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  449.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.8E-009  (Modified Grain method)
    Subcooled liquid VP: 5.1E-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):  2.493
       log Kow used: 4.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.8934 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.57E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.621E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.23  (KowWin est)
  Log Kaw used:  -4.729  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.959
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1266
   Biowin2 (Non-Linear Model)     :   0.0006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0675  (months      )
   Biowin4 (Primary Survey Model) :   3.6194  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0472
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6994
 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):  6.8E-005 Pa (5.1E-007 mm Hg)
  Log Koa (Koawin est  ): 8.959
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0441 
       Octanol/air (Koa) model:  0.000223 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.614 
       Mackay model           :  0.779 
       Octanol/air (Koa) model:  0.0176 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 283.4598 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.168 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.697 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9279
      Log Koc:  3.968 

 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 = 2.558 (BCF = 361.7)
       log Kow used: 4.23 (estimated)

 Volatilization from Water:
    Henry LC:  4.57E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2270  hours   (94.58 days)
    Half-Life from Model Lake : 2.491E+004  hours   (1038 days)

 Removal In Wastewater Treatment:
    Total removal:              41.53  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    41.10  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.024           0.906        1000       
   Water     12.6            1.44e+003    1000       
   Soil      80.7            2.88e+003    1000       
   Sediment  6.61            1.3e+004     0          
     Persistence Time: 1.75e+003 hr

    Click to predict properties on the Chemicalize site


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