ChemSpider 2D Image | (3E)-4-(4-Fluorophenyl)-1-{[(E)-2-(4-fluorophenyl)vinyl]sulfonyl}-3-buten-2-one | C18H14F2O3S

(3E)-4-(4-Fluorophenyl)-1-{[(E)-2-(4-fluorophenyl)vinyl]sulfonyl}-3-buten-2-one

  • Molecular FormulaC18H14F2O3S
  • Average mass348.364 Da
  • Monoisotopic mass348.063171 Da
  • ChemSpider ID9856509

  • Double-bond stereo - Double-bond stereo

More details:

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

(3E)-4-(4-Fluorophenyl)-1-{[(E)-2-(4-fluorophenyl)vinyl]sulfonyl}-3-buten-2-one [ACD/IUPAC Name]
(3E)-4-(4-Fluorophényl)-1-{[(E)-2-(4-fluorophényl)vinyl]sulfonyl}-3-butén-2-one [French] [ACD/IUPAC Name]
(3E)-4-(4-Fluorphenyl)-1-{[(E)-2-(4-fluorphenyl)vinyl]sulfonyl}-3-buten-2-on [German] [ACD/IUPAC Name]
3-Buten-2-one, 4-(4-fluorophenyl)-1-[[(E)-2-(4-fluorophenyl)ethenyl]sulfonyl]-, (3E)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 548.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.8±3.0 kJ/mol
Flash Point: 285.6±30.1 °C
Index of Refraction: 1.597
Molar Refractivity: 88.2±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.27
ACD/LogD (pH 5.5): 3.05
ACD/BCF (pH 5.5): 121.93
ACD/KOC (pH 5.5): 1083.54
ACD/LogD (pH 7.4): 3.05
ACD/BCF (pH 7.4): 121.93
ACD/KOC (pH 7.4): 1083.54
Polar Surface Area: 60 Å2
Polarizability: 35.0±0.5 10-24cm3
Surface Tension: 50.7±3.0 dyne/cm
Molar Volume: 258.9±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) =  4.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  446.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.61E-008  (Modified Grain method)
    Subcooled liquid VP: 5.85E-007 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):  0.05105
       log Kow used: 4.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.3997 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.70E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.446E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.73  (KowWin est)
  Log Kaw used:  -9.158  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.888
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.0315
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5930  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3498  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0318
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5874
 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):  7.8E-005 Pa (5.85E-007 mm Hg)
  Log Koa (Koawin est  ): 13.888
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0385 
       Octanol/air (Koa) model:  19 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.581 
       Mackay model           :  0.755 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 117.2164 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 131.6564 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.095 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.975 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     4.200000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     6.549 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.668 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.57E+004
      Log Koc:  4.410 

 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 = 2.945 (BCF = 881.6)
       log Kow used: 4.73 (estimated)

 Volatilization from Water:
    Henry LC:  1.7E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.428E+007  hours   (2.678E+006 days)
    Half-Life from Model Lake : 7.013E+008  hours   (2.922E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              67.35  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    66.74  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       7.3e-005        1.88         1000       
   Water     3.32            4.32e+003    1000       
   Soil      88              8.64e+003    1000       
   Sediment  8.71            3.89e+004    0          
     Persistence Time: 8.88e+003 hr

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