ChemSpider 2D Image | 5-benzyl-4-(4-chlorophenyl)-4H-1,2,4-triazol-3-yl hydrosulfide | C15H12ClN3S

5-benzyl-4-(4-chlorophenyl)-4H-1,2,4-triazol-3-yl hydrosulfide

  • Molecular FormulaC15H12ClN3S
  • Average mass301.794 Da
  • Monoisotopic mass301.044037 Da
  • ChemSpider ID745719

More details:

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

3H-1,2,4-Triazole-3-thione, 4-(4-chlorophenyl)-2,4-dihydro-5-(phenylmethyl)- [ACD/Index Name]
451501-91-0 [RN]
5-Benzyl-4-(4-chlorophenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione [ACD/IUPAC Name]
5-Benzyl-4-(4-chlorophényl)-2,4-dihydro-3H-1,2,4-triazole-3-thione [French] [ACD/IUPAC Name]
5-benzyl-4-(4-chlorophenyl)-4H-1,2,4-triazol-3-yl hydrosulfide
5-Benzyl-4-(4-chlorphenyl)-2,4-dihydro-3H-1,2,4-triazol-3-thion [German] [ACD/IUPAC Name]
MFCD02246703 [MDL number]
1,2,4-triazole-3-thiol
3-benzyl-4-(4-chlorophenyl)-4,5-dihydro-1H-1,2,4-triazole-5-thione
4-?(4-?chlorophenyl)?-?2,?4-?dihydro-?5-?(phenylmethyl)?-3H-?1,?2,?4-?Triazole-?3-?thione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00159502 [DBID]
ZINC00390276 [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: 434.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.0±3.0 kJ/mol
Flash Point: 216.3±31.5 °C
Index of Refraction: 1.683
Molar Refractivity: 86.0±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.95
ACD/LogD (pH 5.5): 2.67
ACD/BCF (pH 5.5): 52.69
ACD/KOC (pH 5.5): 481.31
ACD/LogD (pH 7.4): 1.31
ACD/BCF (pH 7.4): 2.32
ACD/KOC (pH 7.4): 21.19
Polar Surface Area: 60 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) =  5.99

 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):  0.09166
       log Kow used: 5.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.015206 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.26E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.096E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.99  (KowWin est)
  Log Kaw used:  -5.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.278
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8144
   Biowin2 (Non-Linear Model)     :   0.8551
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2186  (months      )
   Biowin4 (Primary Survey Model) :   3.3888  (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): -0.8965
 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  ): 11.278
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.886 
       Octanol/air (Koa) model:  0.0466 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.97 
       Mackay model           :  0.986 
       Octanol/air (Koa) model:  0.788 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 111.7837 E-12 cm3/molecule-sec
      Half-Life =     0.096 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.148 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    :  6302
      Log Koc:  3.799 

 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 = 3.913 (BCF = 8189)
       log Kow used: 5.99 (estimated)

 Volatilization from Water:
    Henry LC:  1.26E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       8074  hours   (336.4 days)
    Half-Life from Model Lake : 8.823E+004  hours   (3676 days)

 Removal In Wastewater Treatment:
    Total removal:              92.11  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.34  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       0.0253          2.3          1000       
   Water     2.99            1.44e+003    1000       
   Soil      38.7            2.88e+003    1000       
   Sediment  58.3            1.3e+004     0          
     Persistence Time: 3.86e+003 hr

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