ChemSpider 2D Image | 1-Allyl-5-(2-fluorophenyl)-3-hydroxy-4-(2-thienylcarbonyl)-1,5-dihydro-2H-pyrrol-2-one | C18H14FNO3S

1-Allyl-5-(2-fluorophenyl)-3-hydroxy-4-(2-thienylcarbonyl)-1,5-dihydro-2H-pyrrol-2-one

  • Molecular FormulaC18H14FNO3S
  • Average mass343.372 Da
  • Monoisotopic mass343.067841 Da
  • ChemSpider ID12281317

More details:

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

1-Allyl-5-(2-fluorophenyl)-3-hydroxy-4-(2-thienylcarbonyl)-1,5-dihydro-2H-pyrrol-2-one [ACD/IUPAC Name]
1-Allyl-5-(2-fluorophényl)-3-hydroxy-4-(2-thiénylcarbonyl)-1,5-dihydro-2H-pyrrol-2-one [French] [ACD/IUPAC Name]
1-Allyl-5-(2-fluorphenyl)-3-hydroxy-4-(2-thienylcarbonyl)-1,5-dihydro-2H-pyrrol-2-on [German] [ACD/IUPAC Name]
2H-Pyrrol-2-one, 5-(2-fluorophenyl)-1,5-dihydro-3-hydroxy-1-(2-propen-1-yl)-4-(2-thienylcarbonyl)- [ACD/Index Name]
2-(2-fluorophenyl)-4-hydroxy-1-prop-2-enyl-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
5-(2-fluorophenyl)-3-hydroxy-1-(prop-2-en-1-yl)-4-(thiophen-2-ylcarbonyl)-1,5-dihydro-2H-pyrrol-2-one
5-(2-fluorophenyl)-3-hydroxy-1-(prop-2-en-1-yl)-4-(thiophene-2-carbonyl)-2,5-dihydro-1H-pyrrol-2-one
5-(2-fluorophenyl)-3-hydroxy-1-prop-2-enyl-4-(2-thienylcarbonyl)-3-pyrrolin-2-one

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

Density: 1.4±0.1 g/cm3
Boiling Point: 517.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 83.1±3.0 kJ/mol
Flash Point: 266.7±30.1 °C
Index of Refraction: 1.646
Molar Refractivity: 89.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.30
ACD/LogD (pH 5.5): 1.54
ACD/BCF (pH 5.5): 4.95
ACD/KOC (pH 5.5): 55.32
ACD/LogD (pH 7.4): -0.22
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 86 Å2
Polarizability: 35.5±0.5 10-24cm3
Surface Tension: 58.4±3.0 dyne/cm
Molar Volume: 246.6±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) =  2.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  515.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.2E-013  (Modified Grain method)
    Subcooled liquid VP: 6.27E-011 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):  91.35
       log Kow used: 2.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  58.411 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.03E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.572E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.19  (KowWin est)
  Log Kaw used:  -11.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.566
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1498
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1167  (months      )
   Biowin4 (Primary Survey Model) :   3.6785  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2292
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8204
 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):  8.36E-009 Pa (6.27E-011 mm Hg)
  Log Koa (Koawin est  ): 13.566
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  359 
       Octanol/air (Koa) model:  9.04 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  75.4616 E-12 cm3/molecule-sec
      Half-Life =     0.142 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.701 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.337500 E-17 cm3/molecule-sec
      Half-Life =     0.490 Days (at 7E11 mol/cm3)
      Half-Life =     11.766 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  875.5
      Log Koc:  2.942 

 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 = 0.147 (BCF = 1.404)
       log Kow used: 2.19 (estimated)

 Volatilization from Water:
    Henry LC:  1.03E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.053E+010  hours   (4.389E+008 days)
    Half-Life from Model Lake : 1.149E+011  hours   (4.788E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.46  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.37  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       0.0119          2.64         1000       
   Water     20.1            1.44e+003    1000       
   Soil      79.8            2.88e+003    1000       
   Sediment  0.102           1.3e+004     0          
     Persistence Time: 1.92e+003 hr

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