ChemSpider 2D Image | 4-(2-Furylmethyl)-5-(3,4,5-trimethoxyphenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione | C16H17N3O4S

4-(2-Furylmethyl)-5-(3,4,5-trimethoxyphenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione

  • Molecular FormulaC16H17N3O4S
  • Average mass347.389 Da
  • Monoisotopic mass347.093964 Da
  • ChemSpider ID616449

More details:

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

3H-1,2,4-Triazole-3-thione, 4-(2-furanylmethyl)-2,4-dihydro-5-(3,4,5-trimethoxyphenyl)- [ACD/Index Name]
4-(2-Furylmethyl)-5-(3,4,5-trimethoxyphenyl)-2,4-dihydro-3H-1,2,4-triazol-3-thion [German] [ACD/IUPAC Name]
4-(2-Furylmethyl)-5-(3,4,5-trimethoxyphenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione [ACD/IUPAC Name]
4-(2-Furylméthyl)-5-(3,4,5-triméthoxyphényl)-2,4-dihydro-3H-1,2,4-triazole-3-thione [French] [ACD/IUPAC Name]
4-(2-furylmethyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3-thiol
4-(furan-2-ylmethyl)-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5(4H)-thione
4-(furan-2-ylmethyl)-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione
4-(furan-2-ylmethyl)-5-(3,4,5-trimethoxyphenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
4-(furan-2-ylmethyl)-5-(3,4,5-trimethoxyphenyl)-2H-1,2,4-triazole-3-thione
4-(furan-2-ylmethyl)-5-(3,4,5-trimethoxyphenyl)-4H-1,2,4-triazole-3-thiol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00093956 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 534.9±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.1±3.0 kJ/mol
    Flash Point: 277.3±32.9 °C
    Index of Refraction: 1.627
    Molar Refractivity: 91.0±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.87
    ACD/LogD (pH 5.5): 1.69
    ACD/BCF (pH 5.5): 6.39
    ACD/KOC (pH 5.5): 66.52
    ACD/LogD (pH 7.4): 0.20
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.17
    Polar Surface Area: 110 Å2
    Polarizability: 36.1±0.5 10-24cm3
    Surface Tension: 44.7±7.0 dyne/cm
    Molar Volume: 256.9±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) =  3.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  533.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.55E-011  (Modified Grain method)
    Subcooled liquid VP: 3.87E-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):  9.534
       log Kow used: 3.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.47947 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.10E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.223E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.31  (KowWin est)
  Log Kaw used:  -10.429  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.739
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1880
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2029  (months      )
   Biowin4 (Primary Survey Model) :   3.7833  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3776
   Biowin6 (MITI Non-Linear Model):   0.1077
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0791
 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):  5.16E-007 Pa (3.87E-009 mm Hg)
  Log Koa (Koawin est  ): 13.739
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.81 
       Octanol/air (Koa) model:  13.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 340.1750 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.639 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.567E+004
      Log Koc:  4.195 

 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 = 1.850 (BCF = 70.85)
       log Kow used: 3.31 (estimated)

 Volatilization from Water:
    Henry LC:  9.1E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.199E+009  hours   (4.997E+007 days)
    Half-Life from Model Lake : 1.308E+010  hours   (5.451E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               9.38  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.23  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       0.00144         0.755        1000       
   Water     9.95            1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  0.531           1.3e+004     0          
     Persistence Time: 2.66e+003 hr

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