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7-Fluoro-2,2-dimethyl-2,3-dihydro-4H-chromen-4-one
Fc1ccc2c(c1)OC(C)(C)CC2=O
InChI=1S/C11H11FO2/c1-11(2)6-9(13)8-4-3-7(12)5-10(8)14-11/h3-5H,6H2,1-2H3
MWTQZPUQPCIGJM-UHFFFAOYSA-N
CSID:10500266, http://www.chemspider.com/Chemical-Structure.10500266.html (accessed 20:02, 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) = 2.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 274.61 (Adapted Stein & Brown method) Melting Pt (deg C): 73.03 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00261 (Modified Grain method) Subcooled liquid VP: 0.00744 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): 225.4 log Kow used: 2.71 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 501.77 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.26E-007 atm-m3/mole Group Method: 5.87E-006 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.959E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.71 (KowWin est) Log Kaw used: -4.667 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.377 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2001 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0703 (months ) Biowin4 (Primary Survey Model) : 3.4825 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5775 Biowin6 (MITI Non-Linear Model): 0.0203 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2775 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): 0.992 Pa (0.00744 mm Hg) Log Koa (Koawin est ): 7.377 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.02E-006 Octanol/air (Koa) model: 5.85E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000109 Mackay model : 0.000242 Octanol/air (Koa) model: 0.000468 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 27.9588 E-12 cm3/molecule-sec Half-Life = 0.383 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.591 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000176 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 150.4 Log Koc: 2.177 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 = 0.549 (BCF = 3.544) log Kow used: 2.71 (estimated) Volatilization from Water: Henry LC: 5.87E-006 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 140.4 hours (5.851 days) Half-Life from Model Lake : 1649 hours (68.7 days) Removal In Wastewater Treatment: Total removal: 4.17 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.74 percent Total to Air: 0.32 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.306 9.18 1000 Water 18.3 1.44e+003 1000 Soil 81.1 2.88e+003 1000 Sediment 0.239 1.3e+004 0 Persistence Time: 1.37e+003 hr
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