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2-(2-Fluorobenzyl)-5-(1-phenylethoxy)-3,4-dihydro-1(2H)-isoquinolinone
CC(c1ccccc1)Oc2cccc3c2CCN(C3=O)Cc4ccccc4F
InChI=1S/C24H22FNO2/c1-17(18-8-3-2-4-9-18)28-23-13-7-11-21-20(23)14-15-26(24(21)27)16-19-10-5-6-12-22(19)25/h2-13,17H,14-16H2,1H3
IMWVMDCLSJGDBP-UHFFFAOYSA-N
CSID:3319873, http://www.chemspider.com/Chemical-Structure.3319873.html (accessed 08:54, Apr 25, 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) = 5.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 504.74 (Adapted Stein & Brown method) Melting Pt (deg C): 214.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.98E-010 (Modified Grain method) Subcooled liquid VP: 2.08E-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): 0.1349 log Kow used: 5.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.010369 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.10E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.251E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.28 (KowWin est) Log Kaw used: -9.897 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.177 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2836 Biowin2 (Non-Linear Model) : 0.0039 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7974 (months ) Biowin4 (Primary Survey Model) : 3.5384 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0680 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7764 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): 2.77E-006 Pa (2.08E-008 mm Hg) Log Koa (Koawin est ): 15.177 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.08 Octanol/air (Koa) model: 369 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.975 Mackay model : 0.989 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 55.3341 E-12 cm3/molecule-sec Half-Life = 0.193 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.320 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.982 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.022E+005 Log Koc: 5.780 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 = 3.364 (BCF = 2312) log Kow used: 5.28 (estimated) Volatilization from Water: Henry LC: 3.1E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.66E+008 hours (1.525E+007 days) Half-Life from Model Lake : 3.992E+009 hours (1.663E+008 days) Removal In Wastewater Treatment: Total removal: 84.79 percent Total biodegradation: 0.72 percent Total sludge adsorption: 84.07 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 0.000658 4.64 1000 Water 5 1.44e+003 1000 Soil 67.3 2.88e+003 1000 Sediment 27.7 1.3e+004 0 Persistence Time: 3.88e+003 hr
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