ChemSpider 2D Image | 5-(4-tert-Butylphenyl)-4-(4-isopropylphenyl)-4H-1,2,4-triazole-3-thiol | C21H25N3S

5-(4-tert-Butylphenyl)-4-(4-isopropylphenyl)-4H-1,2,4-triazole-3-thiol

  • Molecular FormulaC21H25N3S
  • Average mass351.508 Da
  • Monoisotopic mass351.176910 Da
  • ChemSpider ID2019047

More details:

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

261761-26-6 [RN]
3H-1,2,4-Triazole-3-thione, 5-[4-(1,1-dimethylethyl)phenyl]-2,4-dihydro-4-[4-(1-methylethyl)phenyl]- [ACD/Index Name]
4-(4-Isopropylphenyl)-5-[4-(2-methyl-2-propanyl)phenyl]-2,4-dihydro-3H-1,2,4-triazol-3-thion [German] [ACD/IUPAC Name]
4-(4-Isopropylphenyl)-5-[4-(2-methyl-2-propanyl)phenyl]-2,4-dihydro-3H-1,2,4-triazole-3-thione [ACD/IUPAC Name]
4-(4-Isopropylphényl)-5-[4-(2-méthyl-2-propanyl)phényl]-2,4-dihydro-3H-1,2,4-triazole-3-thione [French] [ACD/IUPAC Name]
4H-1,2,4-triazole-3-thiol, 5-[4-(1,1-dimethylethyl)phenyl]-4-[4-(1-methylethyl)phenyl]-
5-(4-tert-Butylphenyl)-4-(4-isopropylphenyl)-4H-1,2,4-triazole-3-thiol
5-(4-tert-butylphenyl)-4-[4-(propan-2-yl)phenyl]-4H-1,2,4-triazole-3-thiol
5-[4-(TERT-BUTYL)PHENYL]-4-(4-ISOPROPYLPHENYL)-4H-1,2,4-TRIAZOLE-3-THIOL
3-(4-tert-butylphenyl)-4-(4-propan-2-ylphenyl)-1H-1,2,4-triazole-5-thione
More...

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

261-761-26-6 [DBID]
Maybridge1_008567 [DBID]
ZINC02557765 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 447.7±48.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.6±3.0 kJ/mol
Flash Point: 224.5±29.6 °C
Index of Refraction: 1.606
Molar Refractivity: 108.7±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.36
ACD/LogD (pH 5.5): 4.88
ACD/BCF (pH 5.5): 2488.09
ACD/KOC (pH 5.5): 7522.84
ACD/LogD (pH 7.4): 3.52
ACD/BCF (pH 7.4): 110.25
ACD/KOC (pH 7.4): 333.36
Polar Surface Area: 60 Å2
Polarizability: 43.1±0.5 10-24cm3
Surface Tension: 37.7±7.0 dyne/cm
Molar Volume: 315.0±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) =  8.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  533.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.51E-011  (Modified Grain method)
    Subcooled liquid VP: 3.82E-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):  0.0005782
       log Kow used: 8.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00022737 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.43E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.008E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.22  (KowWin est)
  Log Kaw used:  -4.580  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.800
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6611
   Biowin2 (Non-Linear Model)     :   0.3923
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0812  (months      )
   Biowin4 (Primary Survey Model) :   3.3240  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0813
   Biowin6 (MITI Non-Linear Model):   0.0066
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3087
 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):  5.09E-007 Pa (3.82E-009 mm Hg)
  Log Koa (Koawin est  ): 12.800
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.89 
       Octanol/air (Koa) model:  1.55 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 247.2898 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.519 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.59E+004
      Log Koc:  4.880 

 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 = 3.137 (BCF = 1371)
       log Kow used: 8.22 (estimated)

 Volatilization from Water:
    Henry LC:  6.43E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1709  hours   (71.21 days)
    Half-Life from Model Lake :  1.88E+004  hours   (783.4 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.00995         1.04         1000       
   Water     1.39            1.44e+003    1000       
   Soil      30.4            2.88e+003    1000       
   Sediment  68.2            1.3e+004     0          
     Persistence Time: 4.73e+003 hr

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