ChemSpider 2D Image | 4-[(4-Bromobenzylidene)amino]-5-(4-fluorophenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione | C15H10BrFN4S

4-[(4-Bromobenzylidene)amino]-5-(4-fluorophenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione

  • Molecular FormulaC15H10BrFN4S
  • Average mass377.234 Da
  • Monoisotopic mass375.979340 Da
  • ChemSpider ID3051235

More details:

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

3H-1,2,4-Triazole-3-thione, 4-[[(4-bromophenyl)methylene]amino]-5-(4-fluorophenyl)-2,4-dihydro- [ACD/Index Name]
4-[(4-Brombenzyliden)amino]-5-(4-fluorphenyl)-2,4-dihydro-3H-1,2,4-triazol-3-thion [German] [ACD/IUPAC Name]
4-[(4-Bromobenzylidene)amino]-5-(4-fluorophenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione [ACD/IUPAC Name]
4-[(4-Bromobenzylidène)amino]-5-(4-fluorophényl)-2,4-dihydro-3H-1,2,4-triazole-3-thione [French] [ACD/IUPAC Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 441.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.9±3.0 kJ/mol
Flash Point: 220.9±31.5 °C
Index of Refraction: 1.701
Molar Refractivity: 91.9±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.65
ACD/LogD (pH 5.5): 3.85
ACD/BCF (pH 5.5): 495.73
ACD/KOC (pH 5.5): 2953.35
ACD/LogD (pH 7.4): 3.72
ACD/BCF (pH 7.4): 368.65
ACD/KOC (pH 7.4): 2196.25
Polar Surface Area: 72 Å2
Polarizability: 36.4±0.5 10-24cm3
Surface Tension: 51.0±7.0 dyne/cm
Molar Volume: 237.6±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) =  5.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  527.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.91E-011  (Modified Grain method)
    Subcooled liquid VP: 5.51E-009 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):  0.1053
       log Kow used: 5.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.068749 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.50E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.843E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.39  (KowWin est)
  Log Kaw used:  -6.991  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.381
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3524
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8226  (months      )
   Biowin4 (Primary Survey Model) :   3.1634  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1700
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1057
 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):  7.35E-007 Pa (5.51E-009 mm Hg)
  Log Koa (Koawin est  ): 12.381
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.08 
       Octanol/air (Koa) model:  0.59 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.979 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  69.3472 E-12 cm3/molecule-sec
      Half-Life =     0.154 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.851 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.126E+005
      Log Koc:  5.052 

 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 = 3.451 (BCF = 2826)
       log Kow used: 5.39 (estimated)

 Volatilization from Water:
    Henry LC:  2.5E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.549E+005  hours   (1.895E+004 days)
    Half-Life from Model Lake : 4.962E+006  hours   (2.068E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              86.73  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    85.99  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       0.0495          3.7          1000       
   Water     5.84            1.44e+003    1000       
   Soil      53.8            2.88e+003    1000       
   Sediment  40.4            1.3e+004     0          
     Persistence Time: 2.92e+003 hr

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