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Search term: MF = 'C_{21}H_{16}BrN_{3}O_{2}S'
ChemSpider 2D Image | 2-{[4-Allyl-5-(5-bromo-1-benzofuran-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-phenylethanone | C21H16BrN3O2S

2-{[4-Allyl-5-(5-bromo-1-benzofuran-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-phenylethanone

  • Molecular FormulaC21H16BrN3O2S
  • Average mass454.340 Da
  • Monoisotopic mass453.014648 Da
  • ChemSpider ID1672330

More details:

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

2-{[4-Allyl-5-(5-brom-1-benzofuran-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-phenylethanon [German] [ACD/IUPAC Name]
2-{[4-Allyl-5-(5-bromo-1-benzofuran-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-phenylethanone [ACD/IUPAC Name]
2-{[4-Allyl-5-(5-bromo-1-benzofuran-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-phényléthanone [French] [ACD/IUPAC Name]
Ethanone, 2-[[5-(5-bromo-2-benzofuranyl)-4-(2-propen-1-yl)-4H-1,2,4-triazol-3-yl]thio]-1-phenyl- [ACD/Index Name]
2-[[5-(5-bromo-1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
2-[4-Allyl-5-(5-bromo-benzofuran-2-yl)-4H-[1,2,4]triazol-3-ylsulfanyl]-1-phenyl-ethanone
2-{[4-allyl-5-(5-bromo-1-benzofuran-2-yl)-4H-1,2,4-triazol-3-yl]thio}-1-phenylethanone
2-{[5-(5-bromo-1-benzofuran-2-yl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-phenylethanone
792943-55-6 [RN]

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

ZINC02883073 [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: 627.8±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 92.9±3.0 kJ/mol
    Flash Point: 333.5±34.3 °C
    Index of Refraction: 1.686
    Molar Refractivity: 116.6±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 6.03
    ACD/LogD (pH 5.5): 5.21
    ACD/BCF (pH 5.5): 5329.11
    ACD/KOC (pH 5.5): 16185.64
    ACD/LogD (pH 7.4): 5.21
    ACD/BCF (pH 7.4): 5329.19
    ACD/KOC (pH 7.4): 16185.89
    Polar Surface Area: 86 Å2
    Polarizability: 46.2±0.5 10-24cm3
    Surface Tension: 53.7±7.0 dyne/cm
    Molar Volume: 306.6±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) =  5.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  564.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.61E-012  (Modified Grain method)
    Subcooled liquid VP: 5.99E-010 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):  0.01514
       log Kow used: 5.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.13906 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.95E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.031E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.81  (KowWin est)
  Log Kaw used:  -10.694  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.504
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5558
   Biowin2 (Non-Linear Model)     :   0.0224
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0587  (months      )
   Biowin4 (Primary Survey Model) :   3.0214  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1637
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3651
 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):  7.99E-008 Pa (5.99E-010 mm Hg)
  Log Koa (Koawin est  ): 16.504
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  37.6 
       Octanol/air (Koa) model:  7.83E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.2259 E-12 cm3/molecule-sec
      Half-Life =     0.205 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.458 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
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.313E+006
      Log Koc:  6.635 

 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 = 2.937 (BCF = 865.5)
       log Kow used: 5.81 (estimated)

 Volatilization from Water:
    Henry LC:  4.95E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.521E+009  hours   (1.05E+008 days)
    Half-Life from Model Lake :  2.75E+010  hours   (1.146E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              91.15  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.38  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       0.00309         4.05         1000       
   Water     2.97            1.44e+003    1000       
   Soil      53              2.88e+003    1000       
   Sediment  44              1.3e+004     0          
     Persistence Time: 4.77e+003 hr

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