Try beta.chemspider
3-Sulfanyl-9H-fluoren-9-one
c1ccc2c(c1)-c3cc(ccc3C2=O)S
InChI=1S/C13H8OS/c14-13-10-4-2-1-3-9(10)12-7-8(15)5-6-11(12)13/h1-7,15H
PMWVVKCOBFUPSF-UHFFFAOYSA-N
CSID:236585, http://www.chemspider.com/Chemical-Structure.236585.html (accessed 10:10, May 22, 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) = 3.40 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 353.99 (Adapted Stein & Brown method) Melting Pt (deg C): 116.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.32E-005 (Modified Grain method) Subcooled liquid VP: 0.000106 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): 46.95 log Kow used: 3.40 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.7239 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiols(mercaptans) Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.97E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.853E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.40 (KowWin est) Log Kaw used: -5.390 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.790 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6533 Biowin2 (Non-Linear Model) : 0.3873 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7076 (weeks-months) Biowin4 (Primary Survey Model) : 3.5193 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2498 Biowin6 (MITI Non-Linear Model): 0.0995 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1581 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): 0.0141 Pa (0.000106 mm Hg) Log Koa (Koawin est ): 8.790 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000212 Octanol/air (Koa) model: 0.000151 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00761 Mackay model : 0.0167 Octanol/air (Koa) model: 0.012 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 199.2624 E-12 cm3/molecule-sec Half-Life = 0.054 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.644 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.910000 E-17 cm3/molecule-sec Half-Life = 0.394 Days (at 7E11 mol/cm3) Half-Life = 9.452 Hrs Fraction sorbed to airborne particulates (phi): 0.0122 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1059 Log Koc: 3.025 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 = 1.080 (BCF = 12.02) log Kow used: 3.40 (estimated) Volatilization from Water: Henry LC: 9.97E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8557 hours (356.6 days) Half-Life from Model Lake : 9.347E+004 hours (3895 days) Removal In Wastewater Treatment: Total removal: 10.95 percent Total biodegradation: 0.17 percent Total sludge adsorption: 10.78 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.048 1.13 1000 Water 18 900 1000 Soil 81 1.8e+003 1000 Sediment 1.03 8.1e+003 0 Persistence Time: 1.08e+003 hr
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