ChemSpider 2D Image | 1-(5-fluoro-3-methyl-2-benzofuranyl)-3-thiophen-2-yl-2-propen-1-one | C16H11FO2S

1-(5-fluoro-3-methyl-2-benzofuranyl)-3-thiophen-2-yl-2-propen-1-one

  • Molecular FormulaC16H11FO2S
  • Average mass286.321 Da
  • Monoisotopic mass286.046387 Da
  • ChemSpider ID4670502

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-1-(5-Fluor-3-methyl-1-benzofuran-2-yl)-3-(2-thienyl)-2-propen-1-on [German] [ACD/IUPAC Name]
(2E)-1-(5-Fluoro-3-methyl-1-benzofuran-2-yl)-3-(2-thienyl)-2-propen-1-one [ACD/IUPAC Name]
(2E)-1-(5-Fluoro-3-méthyl-1-benzofuran-2-yl)-3-(2-thiényl)-2-propén-1-one [French] [ACD/IUPAC Name]
(2E)-1-(5-Fluoro-3-methyl-1-benzofuran-2-yl)-3-(2-thienyl)prop-2-en-1-one
1-(5-fluoro-3-methyl-2-benzofuranyl)-3-thiophen-2-yl-2-propen-1-one
2-Propen-1-one, 1-(5-fluoro-3-methyl-2-benzofuranyl)-3-(2-thienyl)-, (2E)- [ACD/Index Name]
(2E)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-3-(thiophen-2-yl)prop-2-en-1-one
(2E)-1-(5-fluoro-3-methylbenzo[d]furan-2-yl)-3-(2-thienyl)prop-2-en-1-one
(E)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-3-thiophen-2-ylprop-2-en-1-one
1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-3-thien-2-ylprop-2-en-1-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AF-399/41703387 [DBID]
MLS000535221 [DBID]
SMR000142657 [DBID]
ZINC04185150 [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: 444.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.2±3.0 kJ/mol
    Flash Point: 222.6±28.7 °C
    Index of Refraction: 1.665
    Molar Refractivity: 80.5±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.42
    ACD/LogD (pH 5.5): 4.12
    ACD/BCF (pH 5.5): 795.67
    ACD/KOC (pH 5.5): 4149.04
    ACD/LogD (pH 7.4): 4.12
    ACD/BCF (pH 7.4): 795.67
    ACD/KOC (pH 7.4): 4149.04
    Polar Surface Area: 58 Å2
    Polarizability: 31.9±0.5 10-24cm3
    Surface Tension: 50.2±3.0 dyne/cm
    Molar Volume: 216.7±3.0 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) =  4.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  397.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  149.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.29E-007  (Modified Grain method)
    Subcooled liquid VP: 9.78E-006 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):  2.02
       log Kow used: 4.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.3292 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.58E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.866E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.52  (KowWin est)
  Log Kaw used:  -6.190  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.710
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1373
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0622  (months      )
   Biowin4 (Primary Survey Model) :   3.3574  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0986
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6472
 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):  0.0013 Pa (9.78E-006 mm Hg)
  Log Koa (Koawin est  ): 10.710
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0023 
       Octanol/air (Koa) model:  0.0126 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0767 
       Mackay model           :  0.155 
       Octanol/air (Koa) model:  0.502 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.7305 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  58.3905 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.303 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.198 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.116 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.204E+004
      Log Koc:  4.506 

 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 = 1.943 (BCF = 87.7)
       log Kow used: 4.52 (estimated)

 Volatilization from Water:
    Henry LC:  1.58E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.27E+004  hours   (2613 days)
    Half-Life from Model Lake : 6.842E+005  hours   (2.851E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              57.08  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    56.55  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       0.0419          3.92         1000       
   Water     9.42            1.44e+003    1000       
   Soil      80.8            2.88e+003    1000       
   Sediment  9.74            1.3e+004     0          
     Persistence Time: 2.38e+003 hr

    Click to predict properties on the Chemicalize site


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