ChemSpider 2D Image | 4-(2-furanylmethyl)-3-(phenylmethyl)-1H-1,2,4-triazole-5-thione | C14H13N3OS

4-(2-furanylmethyl)-3-(phenylmethyl)-1H-1,2,4-triazole-5-thione

  • Molecular FormulaC14H13N3OS
  • Average mass271.337 Da
  • Monoisotopic mass271.077942 Da
  • ChemSpider ID778936

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-(phenylmethyl)- [ACD/Index Name]
4-(2-furanylmethyl)-3-(phenylmethyl)-1H-1,2,4-triazole-5-thione
5-Benzyl-4-(2-furylmethyl)-2,4-dihydro-3H-1,2,4-triazol-3-thion [German] [ACD/IUPAC Name]
5-Benzyl-4-(2-furylmethyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione [ACD/IUPAC Name]
5-Benzyl-4-(2-furylméthyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione [French] [ACD/IUPAC Name]
3-benzyl-4-(2-furfuryl)-1H-1,2,4-triazole-5-thione
4-(2-furylmethyl)-3-benzyl-1,2,4-triazoline-5-thione
4-(2-furylmethyl)-5-benzyl-1,2,4-triazole-3-thiol
537017-46-2 [RN]
5-Benzyl-4-(furan-2-ylmethyl)-4H-1,2,4-triazole-3-thiol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 07438911 [DBID]
MLS000088730 [DBID]
SMR000072751 [DBID]
ZINC00466471 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 479.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.4±3.0 kJ/mol
Flash Point: 243.8±31.5 °C
Index of Refraction: 1.676
Molar Refractivity: 78.2±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.63
ACD/LogD (pH 5.5): 1.85
ACD/BCF (pH 5.5): 7.60
ACD/KOC (pH 5.5): 66.22
ACD/LogD (pH 7.4): 1.00
ACD/BCF (pH 7.4): 1.07
ACD/KOC (pH 7.4): 9.36
Polar Surface Area: 83 Å2
Polarizability: 31.0±0.5 10-24cm3
Surface Tension: 49.8±7.0 dyne/cm
Molar Volume: 207.9±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) =  4.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  474.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.73E-009  (Modified Grain method)
    Subcooled liquid VP: 1.23E-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):  3.878
       log Kow used: 4.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0438 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.84E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.593E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.29  (KowWin est)
  Log Kaw used:  -6.622  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.912
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0113
   Biowin2 (Non-Linear Model)     :   0.9856
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4925  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5981  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0141
   Biowin6 (MITI Non-Linear Model):   0.0239
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4062
 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):  1.64E-005 Pa (1.23E-007 mm Hg)
  Log Koa (Koawin est  ): 10.912
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.183 
       Octanol/air (Koa) model:  0.02 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.869 
       Mackay model           :  0.936 
       Octanol/air (Koa) model:  0.616 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 244.3165 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.525 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.902 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.714E+004
      Log Koc:  4.234 

 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 = 2.605 (BCF = 402.7)
       log Kow used: 4.29 (estimated)

 Volatilization from Water:
    Henry LC:  5.84E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.651E+005  hours   (6881 days)
    Half-Life from Model Lake : 1.802E+006  hours   (7.507E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              44.73  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    44.29  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       0.0375          1.05         1000       
   Water     15.4            900          1000       
   Soil      77.4            1.8e+003     1000       
   Sediment  7.13            8.1e+003     0          
     Persistence Time: 1.21e+003 hr

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