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1H-Fluoren-1-one
c1ccc2c(c1)C=C3C2=CC=CC3=O
InChI=1S/C13H8O/c14-13-7-3-6-11-10-5-2-1-4-9(10)8-12(11)13/h1-8H
NWPWGNPPZVZAKO-UHFFFAOYSA-N
Date of deprecation: 13:42, Dec 2, 2015 Reason for deprecation: Deprecate record: appears to be an example of a text-mining / name-to-structure conversion error
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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) = 2.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 311.66 (Adapted Stein & Brown method) Melting Pt (deg C): 91.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000238 (Modified Grain method) Subcooled liquid VP: 0.00105 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): 281.2 log Kow used: 2.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10.101 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.93E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.007E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.68 (KowWin est) Log Kaw used: -5.489 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.169 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6686 Biowin2 (Non-Linear Model) : 0.4992 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7785 (weeks ) Biowin4 (Primary Survey Model) : 3.5655 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3514 Biowin6 (MITI Non-Linear Model): 0.2229 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2316 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): 0.14 Pa (0.00105 mm Hg) Log Koa (Koawin est ): 8.169 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.14E-005 Octanol/air (Koa) model: 3.62E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000773 Mackay model : 0.00171 Octanol/air (Koa) model: 0.00289 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 88.6615 E-12 cm3/molecule-sec Half-Life = 0.121 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.448 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 116.815002 E-17 cm3/molecule-sec Half-Life = 0.010 Days (at 7E11 mol/cm3) Half-Life = 14.127 Min Fraction sorbed to airborne particulates (phi): 0.00124 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1055 Log Koc: 3.023 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 = 1.366 (BCF = 23.2) log Kow used: 2.68 (estimated) Volatilization from Water: Henry LC: 7.93E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9913 hours (413 days) Half-Life from Model Lake : 1.083E+005 hours (4510 days) Removal In Wastewater Treatment: Total removal: 3.73 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.62 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 0.0231 0.218 1000 Water 26.5 360 1000 Soil 73.2 720 1000 Sediment 0.249 3.24e+003 0 Persistence Time: 451 hr
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