ChemSpider 2D Image | 2-[(4-Allyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-fluorophenyl)ethanone | C19H16FN3OS

2-[(4-Allyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-fluorophenyl)ethanone

  • Molecular FormulaC19H16FN3OS
  • Average mass353.413 Da
  • Monoisotopic mass353.099823 Da
  • ChemSpider ID1934267

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

2-[(4-Allyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-fluorophenyl)ethanone [ACD/IUPAC Name]
2-[(4-Allyl-5-phényl-4H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-fluorophényl)éthanone [French] [ACD/IUPAC Name]
2-[(4-Allyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-fluorphenyl)ethanon [German] [ACD/IUPAC Name]
Ethanone, 1-(4-fluorophenyl)-2-[[5-phenyl-4-(2-propen-1-yl)-4H-1,2,4-triazol-3-yl]thio]- [ACD/Index Name]
1-(4-fluorophenyl)-2-(5-phenyl-4-prop-2-enyl(1,2,4-triazol-3-ylthio))ethan-1-one
1-(4-fluorophenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
1-(4-fluorophenyl)-2-{[5-phenyl-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}ethan-1-one
1-(4-fluorophenyl)-2-{[5-phenyl-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}ethanone
847940-19-6 [RN]
AC1M96Q0
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC03485317 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 553.3±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.4±3.0 kJ/mol
    Flash Point: 288.4±32.9 °C
    Index of Refraction: 1.621
    Molar Refractivity: 100.9±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.22
    ACD/LogD (pH 5.5): 3.88
    ACD/BCF (pH 5.5): 526.43
    ACD/KOC (pH 5.5): 3087.01
    ACD/LogD (pH 7.4): 3.88
    ACD/BCF (pH 7.4): 526.45
    ACD/KOC (pH 7.4): 3087.10
    Polar Surface Area: 73 Å2
    Polarizability: 40.0±0.5 10-24cm3
    Surface Tension: 45.5±7.0 dyne/cm
    Molar Volume: 286.9±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) =  4.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.08E-009  (Modified Grain method)
    Subcooled liquid VP: 8.34E-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):  0.7256
       log Kow used: 4.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.8591 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.49E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.922E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.58  (KowWin est)
  Log Kaw used:  -9.215  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.795
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0958
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0108  (months      )
   Biowin4 (Primary Survey Model) :   3.3340  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0128
   Biowin6 (MITI Non-Linear Model):   0.0001
 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):  1.11E-005 Pa (8.34E-008 mm Hg)
  Log Koa (Koawin est  ): 13.795
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.27 
       Octanol/air (Koa) model:  15.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.907 
       Mackay model           :  0.956 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.4117 E-12 cm3/molecule-sec
      Half-Life =     0.278 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.341 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): 0.931 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.164E+005
      Log Koc:  5.855 

 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 = 1.986 (BCF = 96.84)
       log Kow used: 4.58 (estimated)

 Volatilization from Water:
    Henry LC:  1.49E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.387E+007  hours   (3.078E+006 days)
    Half-Life from Model Lake : 8.059E+008  hours   (3.358E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              60.17  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    59.61  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       0.000978        5.17         1000       
   Water     7.52            1.44e+003    1000       
   Soil      83.5            2.88e+003    1000       
   Sediment  8.94            1.3e+004     0          
     Persistence Time: 3.12e+003 hr

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