ChemSpider 2D Image | 5-(5-Methyl-4-phenyl-3-thienyl)-4-(2-phenylethyl)-4H-1,2,4-triazole-3-thiol | C21H19N3S2

5-(5-Methyl-4-phenyl-3-thienyl)-4-(2-phenylethyl)-4H-1,2,4-triazole-3-thiol

  • Molecular FormulaC21H19N3S2
  • Average mass377.526 Da
  • Monoisotopic mass377.102051 Da
  • ChemSpider ID12593562

More details:

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

3H-1,2,4-Triazole-3-thione, 2,4-dihydro-5-(5-methyl-4-phenyl-3-thienyl)-4-(2-phenylethyl)- [ACD/Index Name]
4H-1,2,4-triazole-3-thiol, 5-(5-methyl-4-phenyl-3-thienyl)-4-(2-phenylethyl)-
5-(5-Methyl-4-phenyl-3-thienyl)-4-(2-phenylethyl)-2,4-dihydro-3H-1,2,4-triazol-3-thion [German] [ACD/IUPAC Name]
5-(5-Methyl-4-phenyl-3-thienyl)-4-(2-phenylethyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione [ACD/IUPAC Name]
5-(5-Méthyl-4-phényl-3-thiényl)-4-(2-phényléthyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione [French] [ACD/IUPAC Name]
5-(5-Methyl-4-phenyl-3-thienyl)-4-(2-phenylethyl)-4H-1,2,4-triazole-3-thiol
5-(5-methyl-4-phenyl(3-thienyl))-4-(2-phenylethyl)-1,2,4-triazole-3-thiol
5-(5-methyl-4-phenylthiophen-3-yl)-4-(2-phenylethyl)-4H-1,2,4-triazole-3-thiol
5-(5-Methyl-4-phenyl-thiophen-3-yl)-4-phenethyl-4H-[1,2,4]triazole-3-thiol
MFCD06194979

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

Density: 1.3±0.1 g/cm3
Boiling Point: 561.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.4±3.0 kJ/mol
Flash Point: 293.1±32.9 °C
Index of Refraction: 1.689
Molar Refractivity: 114.1±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.53
ACD/LogD (pH 5.5): 4.81
ACD/BCF (pH 5.5): 1445.07
ACD/KOC (pH 5.5): 3084.19
ACD/LogD (pH 7.4): 3.58
ACD/BCF (pH 7.4): 84.54
ACD/KOC (pH 7.4): 180.42
Polar Surface Area: 98 Å2
Polarizability: 45.3±0.5 10-24cm3
Surface Tension: 48.8±7.0 dyne/cm
Molar Volume: 299.0±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) =  6.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  547.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.31E-012  (Modified Grain method)
    Subcooled liquid VP: 1.7E-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):  0.01027
       log Kow used: 6.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0034817 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.20E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.503E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.57  (KowWin est)
  Log Kaw used:  -7.309  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.879
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9333
   Biowin2 (Non-Linear Model)     :   0.9168
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2592  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1758  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2854
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2449
 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):  2.27E-007 Pa (1.7E-009 mm Hg)
  Log Koa (Koawin est  ): 13.879
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  13.2 
       Octanol/air (Koa) model:  18.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.2649 E-12 cm3/molecule-sec
      Half-Life =     0.423 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.080 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.489E+007
      Log Koc:  7.396 

 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 = 4.361 (BCF = 2.296e+004)
       log Kow used: 6.57 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  9.48E+005  hours   (3.95E+004 days)
    Half-Life from Model Lake : 1.034E+007  hours   (4.309E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.52  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.75  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       0.0954          10.2         1000       
   Water     2.4             900          1000       
   Soil      34.7            1.8e+003     1000       
   Sediment  62.8            8.1e+003     0          
     Persistence Time: 3.16e+003 hr

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