ChemSpider 2D Image | 5-(4-tert-butylphenyl)-4-(4-chlorophenyl)-4H-1,2,4-triazole-3-thiol | C18H18ClN3S

5-(4-tert-butylphenyl)-4-(4-chlorophenyl)-4H-1,2,4-triazole-3-thiol

  • Molecular FormulaC18H18ClN3S
  • Average mass343.874 Da
  • Monoisotopic mass343.091003 Da
  • ChemSpider ID1554027

More details:

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

124998-68-1 [RN]
3H-1,2,4-Triazole-3-thione, 4-(4-chlorophenyl)-5-[4-(1,1-dimethylethyl)phenyl]-2,4-dihydro- [ACD/Index Name]
4-(4-Chlorophenyl)-5-[4-(1,1-dimethylethyl)phenyl]-2,4-dihydro-3H-1,2,4-triazole-3-thione
4-(4-Chlorophenyl)-5-[4-(2-methyl-2-propanyl)phenyl]-2,4-dihydro-3H-1,2,4-triazole-3-thione [ACD/IUPAC Name]
4-(4-Chlorophényl)-5-[4-(2-méthyl-2-propanyl)phényl]-2,4-dihydro-3H-1,2,4-triazole-3-thione [French] [ACD/IUPAC Name]
4-(4-Chlorphenyl)-5-[4-(2-methyl-2-propanyl)phenyl]-2,4-dihydro-3H-1,2,4-triazol-3-thion [German] [ACD/IUPAC Name]
4H-1,2,4-triazole-3-thiol, 4-(4-chlorophenyl)-5-[4-(1,1-dimethylethyl)phenyl]-
5-(4-tert-butylphenyl)-4-(4-chlorophenyl)-4H-1,2,4-triazole-3-thiol
5-[4-(TERT-BUTYL)PHENYL]-4-(4-CHLOROPHENYL)-4H-1,2,4-TRIAZOLE-3-THIOL
3H-1,2,4-Triazole-3-thione,4-(4-chlorophenyl)-5-[4-(1,1-dimethylethyl)phenyl]-2,4-dihydro-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Maybridge1_008558 [DBID]
ZINC02555939 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 441.4±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: 220.8±31.5 °C
Index of Refraction: 1.638
Molar Refractivity: 99.8±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.61
ACD/LogD (pH 5.5): 3.80
ACD/BCF (pH 5.5): 341.31
ACD/KOC (pH 5.5): 1615.96
ACD/LogD (pH 7.4): 2.50
ACD/BCF (pH 7.4): 17.07
ACD/KOC (pH 7.4): 80.84
Polar Surface Area: 60 Å2
Polarizability: 39.6±0.5 10-24cm3
Surface Tension: 42.3±7.0 dyne/cm
Molar Volume: 277.8±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) =  7.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  524.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.82E-011  (Modified Grain method)
    Subcooled liquid VP: 6.53E-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):  0.003171
       log Kow used: 7.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0010726 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.45E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.878E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.41  (KowWin est)
  Log Kaw used:  -4.999  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.409
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4276
   Biowin2 (Non-Linear Model)     :   0.0511
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9663  (months      )
   Biowin4 (Primary Survey Model) :   3.2383  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0435
   Biowin6 (MITI Non-Linear Model):   0.0049
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4705
 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):  8.71E-007 Pa (6.53E-009 mm Hg)
  Log Koa (Koawin est  ): 12.409
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.45 
       Octanol/air (Koa) model:  0.63 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  0.981 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 111.4451 E-12 cm3/molecule-sec
      Half-Life =     0.096 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.152 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.489E+004
      Log Koc:  4.396 

 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 = 4.249 (BCF = 1.774e+004)
       log Kow used: 7.41 (estimated)

 Volatilization from Water:
    Henry LC:  2.45E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4433  hours   (184.7 days)
    Half-Life from Model Lake : 4.852E+004  hours   (2022 days)

 Removal In Wastewater Treatment:
    Total removal:              93.96  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.18  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       0.0205          2.3          1000       
   Water     1.44            1.44e+003    1000       
   Soil      31.4            2.88e+003    1000       
   Sediment  67.2            1.3e+004     0          
     Persistence Time: 4.76e+003 hr

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