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1-Fluoro-4-{2-[4-(methylsulfonyl)phenyl]-1-cyclopenten-1-yl}benzene
CS(=O)(=O)c1ccc(cc1)C2=C(CCC2)c3ccc(cc3)F
InChI=1S/C18H17FO2S/c1-22(20,21)16-11-7-14(8-12-16)18-4-2-3-17(18)13-5-9-15(19)10-6-13/h5-12H,2-4H2,1H3
GJGZQTGPOKPFES-UHFFFAOYSA-N
CSID:391605, http://www.chemspider.com/Chemical-Structure.391605.html (accessed 17:04, May 21, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
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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