ChemSpider 2D Image | 2-{[5-(2-Furyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}-1-phenylethanone | C20H15N3O2S

2-{[5-(2-Furyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}-1-phenylethanone

  • Molecular FormulaC20H15N3O2S
  • Average mass361.417 Da
  • Monoisotopic mass361.088501 Da
  • ChemSpider ID858103

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

2-(5-Furan-2-yl-4-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-phenyl-ethanone
2-{[5-(2-Furyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}-1-phenylethanon [German] [ACD/IUPAC Name]
2-{[5-(2-Furyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}-1-phenylethanone [ACD/IUPAC Name]
2-{[5-(2-Furyl)-4-phényl-4H-1,2,4-triazol-3-yl]sulfanyl}-1-phényléthanone [French] [ACD/IUPAC Name]
Ethanone, 2-[[5-(2-furanyl)-4-phenyl-4H-1,2,4-triazol-3-yl]thio]-1-phenyl- [ACD/Index Name]
2-(5-(2-furyl)-4-phenyl(1,2,4-triazol-3-ylthio))-1-phenylethan-1-one
2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
2-{[5-(2-furyl)-4-phenyl-4H-1,2,4-triazol-3-yl]thio}-1-phenylethanone
2-{[5-(furan-2-yl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}-1-phenylethanone
332921-71-8 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AO-080/13736015 [DBID]
BAS 01855840 [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: 583.6±56.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.2±3.0 kJ/mol
    Flash Point: 306.8±31.8 °C
    Index of Refraction: 1.674
    Molar Refractivity: 104.6±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.32
    ACD/LogD (pH 5.5): 4.17
    ACD/BCF (pH 5.5): 864.41
    ACD/KOC (pH 5.5): 4402.53
    ACD/LogD (pH 7.4): 4.17
    ACD/BCF (pH 7.4): 864.42
    ACD/KOC (pH 7.4): 4402.58
    Polar Surface Area: 86 Å2
    Polarizability: 41.5±0.5 10-24cm3
    Surface Tension: 53.8±7.0 dyne/cm
    Molar Volume: 278.9±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) =  4.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  520.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.38E-011  (Modified Grain method)
    Subcooled liquid VP: 8.22E-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):  1.603
       log Kow used: 4.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.3324 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.65E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.893E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.12  (KowWin est)
  Log Kaw used:  -13.171  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.291
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8385
   Biowin2 (Non-Linear Model)     :   0.7353
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4220  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3139  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0891
   Biowin6 (MITI Non-Linear Model):   0.0062
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3340
 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):  1.1E-006 Pa (8.22E-009 mm Hg)
  Log Koa (Koawin est  ): 17.291
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.74 
       Octanol/air (Koa) model:  4.8E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  81.0870 E-12 cm3/molecule-sec
      Half-Life =     0.132 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.583 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.569E+006
      Log Koc:  6.196 

 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 = 1.632 (BCF = 42.86)
       log Kow used: 4.12 (estimated)

 Volatilization from Water:
    Henry LC:  1.65E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.746E+011  hours   (2.811E+010 days)
    Half-Life from Model Lake : 7.359E+012  hours   (3.066E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              35.83  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    35.46  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       1.88e-006       3.17         1000       
   Water     10.8            900          1000       
   Soil      85.9            1.8e+003     1000       
   Sediment  3.36            8.1e+003     0          
     Persistence Time: 1.91e+003 hr

    Click to predict properties on the Chemicalize site


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