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2-[2-(2-Fluorophenyl)ethyl]-3-hydroxy-3-methyl-1-isoindolinone
CC1(c2ccccc2C(=O)N1CCc3ccccc3F)O
InChI=1S/C17H16FNO2/c1-17(21)14-8-4-3-7-13(14)16(20)19(17)11-10-12-6-2-5-9-15(12)18/h2-9,21H,10-11H2,1H3
LBGHHWFZSGXJGL-UHFFFAOYSA-N
CSID:2488538, http://www.chemspider.com/Chemical-Structure.2488538.html (accessed 20:33, May 11, 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) = 2.69 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 427.66 (Adapted Stein & Brown method) Melting Pt (deg C): 178.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.15E-010 (Modified Grain method) Subcooled liquid VP: 2.82E-008 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): 75.12 log Kow used: 2.69 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 50.818 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.74E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.573E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.69 (KowWin est) Log Kaw used: -10.713 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.403 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1174 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8205 (months ) Biowin4 (Primary Survey Model) : 3.4330 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1348 Biowin6 (MITI Non-Linear Model): 0.0008 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0048 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): 3.76E-006 Pa (2.82E-008 mm Hg) Log Koa (Koawin est ): 13.403 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.798 Octanol/air (Koa) model: 6.21 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.966 Mackay model : 0.985 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 28.4074 E-12 cm3/molecule-sec Half-Life = 0.377 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.518 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.976 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 956.8 Log Koc: 2.981 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 = 1.372 (BCF = 23.57) log Kow used: 2.69 (estimated) Volatilization from Water: Henry LC: 4.74E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.086E+009 hours (8.693E+007 days) Half-Life from Model Lake : 2.276E+010 hours (9.484E+008 days) Removal In Wastewater Treatment: Total removal: 3.77 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.66 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 0.000101 9.04 1000 Water 12.7 1.44e+003 1000 Soil 87.1 2.88e+003 1000 Sediment 0.159 1.3e+004 0 Persistence Time: 2.51e+003 hr
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