ChemSpider 2D Image | 4-(2-Isopropyl-phenyl)-5-p-tolyl-4H-[1,2,4]triazole-3-thiol | C18H19N3S

4-(2-Isopropyl-phenyl)-5-p-tolyl-4H-[1,2,4]triazole-3-thiol

  • Molecular FormulaC18H19N3S
  • Average mass309.429 Da
  • Monoisotopic mass309.129974 Da
  • ChemSpider ID1753249

More details:

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

3H-1,2,4-Triazole-3-thione, 2,4-dihydro-4-[2-(1-methylethyl)phenyl]-5-(4-methylphenyl)- [ACD/Index Name]
4-(2-Isopropylphenyl)-5-(4-methylphenyl)-2,4-dihydro-3H-1,2,4-triazol-3-thion [German] [ACD/IUPAC Name]
4-(2-Isopropylphenyl)-5-(4-methylphenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione [ACD/IUPAC Name]
4-(2-Isopropylphényl)-5-(4-méthylphényl)-2,4-dihydro-3H-1,2,4-triazole-3-thione [French] [ACD/IUPAC Name]
4-(2-Isopropyl-phenyl)-5-p-tolyl-4H-[1,2,4]triazole-3-thiol
380442-87-5 [RN]
5-(4-methylphenyl)-4-[2-(propan-2-yl)phenyl]-4H-1,2,4-triazole-3-thiol
MFCD03476824 [MDL number]

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

ZINC03228786 [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: 411.3±48.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.4±3.0 kJ/mol
Flash Point: 202.6±29.6 °C
Index of Refraction: 1.639
Molar Refractivity: 94.7±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.13
ACD/LogD (pH 5.5): 3.60
ACD/BCF (pH 5.5): 262.35
ACD/KOC (pH 5.5): 1489.31
ACD/LogD (pH 7.4): 2.24
ACD/BCF (pH 7.4): 11.63
ACD/KOC (pH 7.4): 66.02
Polar Surface Area: 60 Å2
Polarizability: 37.5±0.5 10-24cm3
Surface Tension: 40.8±7.0 dyne/cm
Molar Volume: 263.1±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) =  6.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  510.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.32E-010  (Modified Grain method)
    Subcooled liquid VP: 1.49E-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):  0.01501
       log Kow used: 6.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0033209 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.75E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.580E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.86  (KowWin est)
  Log Kaw used:  -4.949  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.809
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9197
   Biowin2 (Non-Linear Model)     :   0.9213
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3115  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4697  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0165
   Biowin6 (MITI Non-Linear Model):   0.0189
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1075
 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):  1.99E-006 Pa (1.49E-008 mm Hg)
  Log Koa (Koawin est  ): 11.809
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.51 
       Octanol/air (Koa) model:  0.158 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.982 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  0.927 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 247.8771 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.518 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.758E+004
      Log Koc:  4.245 

 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 = 4.581 (BCF = 3.814e+004)
       log Kow used: 6.86 (estimated)

 Volatilization from Water:
    Henry LC:  2.75E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3747  hours   (156.1 days)
    Half-Life from Model Lake : 4.102E+004  hours   (1709 days)

 Removal In Wastewater Treatment:
    Total removal:              93.77  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.00  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       0.0156          1.04         1000       
   Water     2.23            900          1000       
   Soil      29.8            1.8e+003     1000       
   Sediment  67.9            8.1e+003     0          
     Persistence Time: 3.01e+003 hr

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