Try beta.chemspider
4-(Phenylsulfonyl)spiro[cyclopentane-1,9'-fluorene]-2,3-dione
c1ccc(cc1)S(=O)(=O)C2CC3(c4ccccc4-c5c3cccc5)C(=O)C2=O
InChI=1S/C23H16O4S/c24-21-20(28(26,27)15-8-2-1-3-9-15)14-23(22(21)25)18-12-6-4-10-16(18)17-11-5-7-13-19(17)23/h1-13,20H,14H2
JCRIPFDYTMDRHF-UHFFFAOYSA-N
CSID:321448, http://www.chemspider.com/Chemical-Structure.321448.html (accessed 01:02, Jul 27, 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) = 2.35 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 571.33 (Adapted Stein & Brown method) Melting Pt (deg C): 245.92 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.65E-012 (Modified Grain method) Subcooled liquid VP: 4.1E-010 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): 2.738 log Kow used: 2.35 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.16049 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.44E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.080E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.35 (KowWin est) Log Kaw used: -12.741 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.091 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5068 Biowin2 (Non-Linear Model) : 0.0808 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1507 (months ) Biowin4 (Primary Survey Model) : 3.1388 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2368 Biowin6 (MITI Non-Linear Model): 0.0013 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6011 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): 5.47E-008 Pa (4.1E-010 mm Hg) Log Koa (Koawin est ): 15.091 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 54.9 Octanol/air (Koa) model: 303 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 26.5701 E-12 cm3/molecule-sec Half-Life = 0.403 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.831 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 2.479E+004 Log Koc: 4.394 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 = 1.112 (BCF = 12.95) log Kow used: 2.35 (estimated) Volatilization from Water: Henry LC: 4.44E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.599E+011 hours (1.083E+010 days) Half-Life from Model Lake : 2.835E+012 hours (1.181E+011 days) Removal In Wastewater Treatment: Total removal: 2.73 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.64 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 9.66e-005 9.66 1000 Water 16.7 1.44e+003 1000 Soil 83.2 2.88e+003 1000 Sediment 0.109 1.3e+004 0 Persistence Time: 2.23e+003 hr
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