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9-Oxo-9H-fluorene-4-carbonyl chloride
c1ccc2c(c1)-c3c(cccc3C(=O)Cl)C2=O
InChI=1S/C14H7ClO2/c15-14(17)11-7-3-6-10-12(11)8-4-1-2-5-9(8)13(10)16/h1-7H
XKCGWCQMEUASJF-UHFFFAOYSA-N
CSID:530384, http://www.chemspider.com/Chemical-Structure.530384.html (accessed 22:59, May 20, 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) = 2.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 365.44 (Adapted Stein & Brown method) Melting Pt (deg C): 135.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.4E-006 (Modified Grain method) Subcooled liquid VP: 5.66E-005 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): 212.9 log Kow used: 2.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.7651 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acid Chloride/Halide Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.77E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.599E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.44 (KowWin est) Log Kaw used: -6.710 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.150 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6389 Biowin2 (Non-Linear Model) : 0.2911 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6404 (weeks-months) Biowin4 (Primary Survey Model) : 3.4754 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1594 Biowin6 (MITI Non-Linear Model): 0.0439 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): 0.00755 Pa (5.66E-005 mm Hg) Log Koa (Koawin est ): 9.150 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000398 Octanol/air (Koa) model: 0.000347 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0142 Mackay model : 0.0308 Octanol/air (Koa) model: 0.027 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 67.6444 E-12 cm3/molecule-sec Half-Life = 0.158 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.897 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 9.895000 E-17 cm3/molecule-sec Half-Life = 0.116 Days (at 7E11 mol/cm3) Half-Life = 2.780 Hrs Fraction sorbed to airborne particulates (phi): 0.0225 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 207.9 Log Koc: 2.318 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 = 0.341 (BCF = 2.193) log Kow used: 2.44 (estimated) Volatilization from Water: Henry LC: 4.77E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.912E+005 hours (7967 days) Half-Life from Model Lake : 2.086E+006 hours (8.692E+004 days) Removal In Wastewater Treatment: Total removal: 2.94 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.84 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 0.027 1.6 1000 Water 19 900 1000 Soil 80.8 1.8e+003 1000 Sediment 0.14 8.1e+003 0 Persistence Time: 1.3e+003 hr
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