ChemSpider 2D Image | 1-Fluoro-4-{2-[4-(methylsulfonyl)phenyl]-1-cyclopenten-1-yl}benzene | C18H17FO2S

1-Fluoro-4-{2-[4-(methylsulfonyl)phenyl]-1-cyclopenten-1-yl}benzene

  • Molecular FormulaC18H17FO2S
  • Average mass316.390 Da
  • Monoisotopic mass316.093323 Da
  • ChemSpider ID391605

More details:






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

1-Fluor-4-{2-[4-(methylsulfonyl)phenyl]-1-cyclopenten-1-yl}benzol [German] [ACD/IUPAC Name]
1-Fluoro-4-{2-[4-(methylsulfonyl)phenyl]-1-cyclopenten-1-yl}benzene [ACD/IUPAC Name]
1-Fluoro-4-{2-[4-(méthylsulfonyl)phényl]-1-cyclopentén-1-yl}benzène [French] [ACD/IUPAC Name]
Benzene, 1-fluoro-4-[2-[4-(methylsulfonyl)phenyl]-1-cyclopenten-1-yl]- [ACD/Index Name]
(SC-57666)1-[2-(4-fluorophenyl)-1-cyclopentenyl]-4-methylsulfonylbenzene
1-[2-(4-fluorophenyl)-1-cyclopentenyl]-4-methylsulfonylbenzene
1-[2(4-Flurophenyl)-1-cyclopentyl]4-methylsulfonylbenzene
158959-32-1 [RN]
1-fluoro-4-[2-(4-methylsulfonylphenyl)-1-cyclopentenyl]benzene
1-fluoro-4-{2-[4-(methylsulfonyl)phenyl]cyclopent-1-en-1-yl}benzene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

SC-57666 [DBID]
C11706 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 472.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.7±3.0 kJ/mol
Flash Point: 239.3±28.7 °C
Index of Refraction: 1.594
Molar Refractivity: 85.6±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.27
ACD/LogD (pH 5.5): 3.98
ACD/BCF (pH 5.5): 619.70
ACD/KOC (pH 5.5): 3469.33
ACD/LogD (pH 7.4): 3.98
ACD/BCF (pH 7.4): 619.70
ACD/KOC (pH 7.4): 3469.33
Polar Surface Area: 43 Å2
Polarizability: 33.9±0.5 10-24cm3
Surface Tension: 45.0±3.0 dyne/cm
Molar Volume: 252.4±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) =  4.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  426.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.46E-008  (Modified Grain method)
    Subcooled liquid VP: 1.84E-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):  0.8342
       log Kow used: 4.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.7112 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.81E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.224E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.77  (KowWin est)
  Log Kaw used:  -5.706  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.476
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2131
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0930  (months      )
   Biowin4 (Primary Survey Model) :   3.4047  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0864
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3670
 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):  0.000245 Pa (1.84E-006 mm Hg)
  Log Koa (Koawin est  ): 10.476
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0122 
       Octanol/air (Koa) model:  0.00735 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.306 
       Mackay model           :  0.495 
       Octanol/air (Koa) model:  0.37 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 116.1238 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.105 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  1064.699951 E-17 cm3/molecule-sec
      Half-Life =     0.001 Days (at 7E11 mol/cm3)
      Half-Life =      1.550 Min
   Fraction sorbed to airborne particulates (phi): 0.4 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.017E+005
      Log Koc:  5.007 

 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 = 2.971 (BCF = 935.7)
       log Kow used: 4.77 (estimated)

 Volatilization from Water:
    Henry LC:  4.81E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.165E+004  hours   (902.2 days)
    Half-Life from Model Lake : 2.364E+005  hours   (9848 days)

 Removal In Wastewater Treatment:
    Total removal:              69.10  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    68.48  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       0.000622        0.0255       1000       
   Water     10.5            1.44e+003    1000       
   Soil      70.3            2.88e+003    1000       
   Sediment  19.2            1.3e+004     0          
     Persistence Time: 1.97e+003 hr




                    

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