ChemSpider 2D Image | 5-(2-Furyl)-4-(4-methylphenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione | C13H11N3OS

5-(2-Furyl)-4-(4-methylphenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione

  • Molecular FormulaC13H11N3OS
  • Average mass257.311 Da
  • Monoisotopic mass257.062286 Da
  • ChemSpider ID613801

More details:

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

3H-1,2,4-Triazole-3-thione, 5-(2-furanyl)-2,4-dihydro-4-(4-methylphenyl)- [ACD/Index Name]
5-(2-Furyl)-4-(4-methylphenyl)-2,4-dihydro-3H-1,2,4-triazol-3-thion [German] [ACD/IUPAC Name]
5-(2-Furyl)-4-(4-methylphenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione [ACD/IUPAC Name]
5-(2-Furyl)-4-(4-méthylphényl)-2,4-dihydro-3H-1,2,4-triazole-3-thione [French] [ACD/IUPAC Name]
3-(2-furyl)-4-(p-tolyl)-1H-1,2,4-triazole-5-thione
5-(2-furyl)-4-(4-methylphenyl)-1,2,4-triazole-3-thiol
5-(2-furyl)-4-(4-methylphenyl)-4H-1,2,4-triazol-3-yl hydrosulfide
5-(furan-2-yl)-4-(4-methylphenyl)-4H-1,2,4-triazole-3-thiol
5-Furan-2-yl-4-p-tolyl-4H-[1,2,4]triazole-3-thiol
60870-41-9 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/40698354 [DBID]
BAS 02171011 [DBID]
EU-0013365 [DBID]
ZINC00087737 [DBID]
ZINC00379023 [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: 376.2±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.4±3.0 kJ/mol
Flash Point: 181.3±28.4 °C
Index of Refraction: 1.695
Molar Refractivity: 73.4±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.95
ACD/LogD (pH 5.5): 2.21
ACD/BCF (pH 5.5): 21.94
ACD/KOC (pH 5.5): 238.36
ACD/LogD (pH 7.4): 0.87
ACD/BCF (pH 7.4): 1.02
ACD/KOC (pH 7.4): 11.05
Polar Surface Area: 73 Å2
Polarizability: 29.1±0.5 10-24cm3
Surface Tension: 49.4±7.0 dyne/cm
Molar Volume: 190.9±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) =  4.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  462.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.91E-009  (Modified Grain method)
    Subcooled liquid VP: 2.4E-007 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):  1.809
       log Kow used: 4.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.71581 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.41E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.318E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.77  (KowWin est)
  Log Kaw used:  -5.239  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.009
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8899
   Biowin2 (Non-Linear Model)     :   0.9323
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5015  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6134  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1723
   Biowin6 (MITI Non-Linear Model):   0.0537
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7716
 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):  3.2E-005 Pa (2.4E-007 mm Hg)
  Log Koa (Koawin est  ): 10.009
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0938 
       Octanol/air (Koa) model:  0.00251 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.772 
       Mackay model           :  0.882 
       Octanol/air (Koa) model:  0.167 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 263.1360 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.267 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.827 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1891
      Log Koc:  3.277 

 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 = 2.975 (BCF = 943.8)
       log Kow used: 4.77 (estimated)

 Volatilization from Water:
    Henry LC:  1.41E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       6662  hours   (277.6 days)
    Half-Life from Model Lake : 7.282E+004  hours   (3034 days)

 Removal In Wastewater Treatment:
    Total removal:              69.10  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    68.48  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       0.034           0.976        1000       
   Water     13.3            900          1000       
   Soil      68.2            1.8e+003     1000       
   Sediment  18.4            8.1e+003     0          
     Persistence Time: 1.31e+003 hr

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