ChemSpider 2D Image | 4-Benzyl-5-(2-chloro-phenyl)-4H-[1,2,4]triazole-3-thiol | C15H12ClN3S

4-Benzyl-5-(2-chloro-phenyl)-4H-[1,2,4]triazole-3-thiol

  • Molecular FormulaC15H12ClN3S
  • Average mass301.794 Da
  • Monoisotopic mass301.044037 Da
  • ChemSpider ID839865

More details:

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

3H-1,2,4-Triazole-3-thione, 5-(2-chlorophenyl)-2,4-dihydro-4-(phenylmethyl)- [ACD/Index Name]
4-Benzyl-5-(2-chlorophenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione [ACD/IUPAC Name]
4-Benzyl-5-(2-chlorophényl)-2,4-dihydro-3H-1,2,4-triazole-3-thione [French] [ACD/IUPAC Name]
4-Benzyl-5-(2-chloro-phenyl)-4H-[1,2,4]triazole-3-thiol
4-Benzyl-5-(2-chlorphenyl)-2,4-dihydro-3H-1,2,4-triazol-3-thion [German] [ACD/IUPAC Name]
23282-94-2 [RN]
4-Benzyl-5-(2-chloro-phenyl)-2,4-dihydro-[1,2,4]triazole-3-thione
4-benzyl-5-(2-chlorophenyl)-4h-[1,2,4]triazole-3-thiol
MFCD02373396
MFCD03656344 [MDL number]

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

ZINC00608975 [DBID]
ZINC03270871 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 502.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.1±3.0 kJ/mol
Flash Point: 257.4±32.9 °C
Index of Refraction: 1.683
Molar Refractivity: 86.0±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.69
ACD/LogD (pH 5.5): 3.27
ACD/BCF (pH 5.5): 112.71
ACD/KOC (pH 5.5): 586.12
ACD/LogD (pH 7.4): 1.79
ACD/BCF (pH 7.4): 3.72
ACD/KOC (pH 7.4): 19.37
Polar Surface Area: 70 Å2
Polarizability: 34.1±0.5 10-24cm3
Surface Tension: 49.1±7.0 dyne/cm
Molar Volume: 226.8±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) =  5.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  501.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.53E-010  (Modified Grain method)
    Subcooled liquid VP: 2.54E-008 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):  0.5544
       log Kow used: 5.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.074376 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.27E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.812E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.08  (KowWin est)
  Log Kaw used:  -6.874  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.954
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7597
   Biowin2 (Non-Linear Model)     :   0.7682
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2934  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4573  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0346
   Biowin6 (MITI Non-Linear Model):   0.0103
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7821
 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):  3.39E-006 Pa (2.54E-008 mm Hg)
  Log Koa (Koawin est  ): 11.954
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.886 
       Octanol/air (Koa) model:  0.221 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.97 
       Mackay model           :  0.986 
       Octanol/air (Koa) model:  0.946 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 144.1768 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.890 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.978 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.892E+004
      Log Koc:  4.461 

 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 = 3.208 (BCF = 1616)
       log Kow used: 5.08 (estimated)

 Volatilization from Water:
    Henry LC:  3.27E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.11E+005  hours   (1.296E+004 days)
    Half-Life from Model Lake : 3.393E+006  hours   (1.414E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              80.08  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    79.39  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       0.0484          1.78         1000       
   Water     10.5            900          1000       
   Soil      60.7            1.8e+003     1000       
   Sediment  28.7            8.1e+003     0          
     Persistence Time: 1.55e+003 hr

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