ChemSpider 2D Image | 2-{[4-Allyl-5-(2-furyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(4-bromophenyl)ethanone | C17H14BrN3O2S

2-{[4-Allyl-5-(2-furyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(4-bromophenyl)ethanone

  • Molecular FormulaC17H14BrN3O2S
  • Average mass404.281 Da
  • Monoisotopic mass402.998993 Da
  • ChemSpider ID1449855

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

2-{[4-Allyl-5-(2-furyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(4-bromophenyl)ethanone [ACD/IUPAC Name]
2-{[4-Allyl-5-(2-furyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(4-bromophényl)éthanone [French] [ACD/IUPAC Name]
2-{[4-Allyl-5-(2-furyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(4-bromphenyl)ethanon [German] [ACD/IUPAC Name]
Ethanone, 1-(4-bromophenyl)-2-[[5-(2-furanyl)-4-(2-propen-1-yl)-4H-1,2,4-triazol-3-yl]thio]- [ACD/Index Name]
1-(4-bromophenyl)-2-(5-(2-furyl)-4-prop-2-enyl(1,2,4-triazol-3-ylthio))ethan-1-one
1-(4-bromophenyl)-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
1-(4-bromophenyl)-2-{[5-(furan-2-yl)-4-(prop-2-en-1-yl)-1,2,4-triazol-3-yl]sulfanyl}ethanone
1-(4-bromophenyl)-2-{[5-(furan-2-yl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}ethan-1-one
1-(4-bromophenyl)-2-{[5-(furan-2-yl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}ethanone
2-(4-Allyl-5-furan-2-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-(4-bromo-phenyl)-ethanone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02246188 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 580.1±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.8±3.0 kJ/mol
    Flash Point: 304.6±32.9 °C
    Index of Refraction: 1.666
    Molar Refractivity: 100.7±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.73
    ACD/LogD (pH 5.5): 3.95
    ACD/BCF (pH 5.5): 596.23
    ACD/KOC (pH 5.5): 3374.75
    ACD/LogD (pH 7.4): 3.95
    ACD/BCF (pH 7.4): 596.25
    ACD/KOC (pH 7.4): 3374.83
    Polar Surface Area: 86 Å2
    Polarizability: 39.9±0.5 10-24cm3
    Surface Tension: 52.8±7.0 dyne/cm
    Molar Volume: 270.9±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) =  4.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  494.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.23E-010  (Modified Grain method)
    Subcooled liquid VP: 3.87E-008 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):  0.3149
       log Kow used: 4.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.9845 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.07E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.146E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.64  (KowWin est)
  Log Kaw used:  -9.683  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.323
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4516
   Biowin2 (Non-Linear Model)     :   0.0077
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1473  (months      )
   Biowin4 (Primary Survey Model) :   3.0887  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0312
   Biowin6 (MITI Non-Linear Model):   0.0065
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3924
 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-006 Pa (3.87E-008 mm Hg)
  Log Koa (Koawin est  ): 14.323
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.581 
       Octanol/air (Koa) model:  51.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.955 
       Mackay model           :  0.979 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 104.2751 E-12 cm3/molecule-sec
      Half-Life =     0.103 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.231 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.967 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.884E+005
      Log Koc:  5.589 

 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 = 2.032 (BCF = 107.6)
       log Kow used: 4.64 (estimated)

 Volatilization from Water:
    Henry LC:  5.07E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.322E+008  hours   (9.675E+006 days)
    Half-Life from Model Lake : 2.533E+009  hours   (1.055E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              63.14  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    62.57  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       0.0007          2.22         1000       
   Water     7.39            1.44e+003    1000       
   Soil      82.5            2.88e+003    1000       
   Sediment  10.1            1.3e+004     0          
     Persistence Time: 3.15e+003 hr

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