ChemSpider 2D Image | 2-({5-[(1,3-Benzodioxol-5-yloxy)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}sulfanyl)-1-(4-fluorophenyl)ethanone | C20H18FN3O4S

2-({5-[(1,3-Benzodioxol-5-yloxy)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}sulfanyl)-1-(4-fluorophenyl)ethanone

  • Molecular FormulaC20H18FN3O4S
  • Average mass415.438 Da
  • Monoisotopic mass415.100189 Da
  • ChemSpider ID888536

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

2-({5-[(1,3-Benzodioxol-5-yloxy)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}sulfanyl)-1-(4-fluorophenyl)ethanone [ACD/IUPAC Name]
2-({5-[(1,3-Benzodioxol-5-yloxy)méthyl]-4-éthyl-4H-1,2,4-triazol-3-yl}sulfanyl)-1-(4-fluorophényl)éthanone [French] [ACD/IUPAC Name]
2-({5-[(1,3-Benzodioxol-5-yloxy)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}sulfanyl)-1-(4-fluorphenyl)ethanon [German] [ACD/IUPAC Name]
Ethanone, 2-[[5-[(1,3-benzodioxol-5-yloxy)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl]thio]-1-(4-fluorophenyl)- [ACD/Index Name]
112632-96-9 [RN]
2-((5-((benzo[d][1,3]dioxol-5-yloxy)methyl)-4-ethyl-4h-1,2,4-triazol-3-yl)thio)-1-(4-fluorophenyl)ethan-1-one
2-((5-((benzo[d][1,3]dioxol-5-yloxy)methyl)-4-ethyl-4H-1,2,4-triazol-3-yl)thio)-1-(4-fluorophenyl)ethanone
2-({5-[(1,3-benzodioxol-5-yloxy)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}thio)-1-(4-fluorophenyl)ethanone
2-[[5-(1,3-benzodioxol-5-yloxymethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone
2-[5-(Benzo[1,3]dioxol-5-yloxymethyl)-4-ethyl-4H-[1,2,4]triazol-3-ylsulfanyl]-1-(4-fluoro-phenyl)-ethanone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AF-399/41987378 [DBID]
ZINC00702910 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 622.9±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 92.3±3.0 kJ/mol
    Flash Point: 330.5±34.3 °C
    Index of Refraction: 1.649
    Molar Refractivity: 107.1±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.22
    ACD/LogD (pH 5.5): 3.37
    ACD/BCF (pH 5.5): 212.44
    ACD/KOC (pH 5.5): 1612.27
    ACD/LogD (pH 7.4): 3.37
    ACD/BCF (pH 7.4): 212.44
    ACD/KOC (pH 7.4): 1612.31
    Polar Surface Area: 101 Å2
    Polarizability: 42.5±0.5 10-24cm3
    Surface Tension: 51.3±7.0 dyne/cm
    Molar Volume: 293.8±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) =  2.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  521.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.92E-011  (Modified Grain method)
    Subcooled liquid VP: 7.73E-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):  36.8
       log Kow used: 2.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1953 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.93E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.794E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.14  (KowWin est)
  Log Kaw used:  -11.103  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.243
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.2955
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8257  (months      )
   Biowin4 (Primary Survey Model) :   3.2104  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2696
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0848
 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):  1.03E-006 Pa (7.73E-009 mm Hg)
  Log Koa (Koawin est  ): 13.243
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.91 
       Octanol/air (Koa) model:  4.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 329.5471 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.369 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     8.425000 E-17 cm3/molecule-sec
      Half-Life =     0.136 Days (at 7E11 mol/cm3)
      Half-Life =      3.265 Hrs
   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    :  761.6
      Log Koc:  2.882 

 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 = 0.105 (BCF = 1.273)
       log Kow used: 2.14 (estimated)

 Volatilization from Water:
    Henry LC:  1.93E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.183E+009  hours   (2.576E+008 days)
    Half-Life from Model Lake : 6.745E+010  hours   (2.811E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.40  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.30  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       0.000218        0.629        1000       
   Water     20.3            1.44e+003    1000       
   Soil      79.6            2.88e+003    1000       
   Sediment  0.0963          1.3e+004     0          
     Persistence Time: 2.02e+003 hr

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