ChemSpider 2D Image | 2-(3,5-Difluorophenyl)-3-[4-(methylsulfonyl)phenyl]-2-cyclopenten-1-one | C18H14F2O3S

2-(3,5-Difluorophenyl)-3-[4-(methylsulfonyl)phenyl]-2-cyclopenten-1-one

  • Molecular FormulaC18H14F2O3S
  • Average mass348.364 Da
  • Monoisotopic mass348.063171 Da
  • ChemSpider ID7974158

More details:

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

2-(3,5-Difluorophenyl)-3-[4-(methylsulfonyl)phenyl]-2-cyclopenten-1-one [ACD/IUPAC Name]
2-(3,5-Difluorophényl)-3-[4-(méthylsulfonyl)phényl]-2-cyclopentén-1-one [French] [ACD/IUPAC Name]
2-(3,5-difluorophenyl)-3-[4-(methylsulfonyl)phenyl]cyclopent-2-en-1-one
2-(3,5-Difluorphenyl)-3-[4-(methylsulfonyl)phenyl]-2-cyclopenten-1-on [German] [ACD/IUPAC Name]
2-Cyclopenten-1-one, 2-(3,5-difluorophenyl)-3-[4-(methylsulfonyl)phenyl]- [ACD/Index Name]
2-(3,5-Difluoro-phenyl)-3-(4-methanesulfonyl-phenyl)-cyclopent-2-enone
212126-32-4 [RN]
2-Cyclopenten-1-one,2-(3,5-difluorophenyl)-3-[4-(methylsulfonyl)phenyl]-
CHEMBL24009
cyclopent-2-en-1-one, 2-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)-

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 492.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.9±3.0 kJ/mol
Flash Point: 251.4±28.7 °C
Index of Refraction: 1.594
Molar Refractivity: 85.8±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.03
ACD/LogD (pH 5.5): 3.57
ACD/BCF (pH 5.5): 304.62
ACD/KOC (pH 5.5): 2086.81
ACD/LogD (pH 7.4): 3.57
ACD/BCF (pH 7.4): 304.62
ACD/KOC (pH 7.4): 2086.81
Polar Surface Area: 60 Å2
Polarizability: 34.0±0.5 10-24cm3
Surface Tension: 48.1±3.0 dyne/cm
Molar Volume: 253.1±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) =  3.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  456.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.8E-009  (Modified Grain method)
    Subcooled liquid VP: 3.32E-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):  11.57
       log Kow used: 3.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.16 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.14E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.298E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.21  (KowWin est)
  Log Kaw used:  -9.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.542
      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)    :  -0.0744
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5434
 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):  4.43E-005 Pa (3.32E-007 mm Hg)
  Log Koa (Koawin est  ): 12.542
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0678 
       Octanol/air (Koa) model:  0.855 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.71 
       Mackay model           :  0.844 
       Octanol/air (Koa) model:  0.986 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 106.2118 E-12 cm3/molecule-sec
      Half-Life =     0.101 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.208 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   163.799988 E-17 cm3/molecule-sec
      Half-Life =     0.007 Days (at 7E11 mol/cm3)
      Half-Life =     10.075 Min
   Fraction sorbed to airborne particulates (phi): 0.777 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.54E+004
      Log Koc:  4.187 

 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 = 1.769 (BCF = 58.8)
       log Kow used: 3.21 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.586E+007  hours   (3.994E+006 days)
    Half-Life from Model Lake : 1.046E+009  hours   (4.357E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               7.93  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.79  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       9.31e-005       0.157        1000       
   Water     5.87            4.32e+003    1000       
   Soil      93.8            8.64e+003    1000       
   Sediment  0.287           3.89e+004    0          
     Persistence Time: 6.77e+003 hr

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