5-[(4-Fluorobenzyl)oxy]-2-(3-methylbenzyl)-3,4-dihydro-1(2H)-isoquinolinone
Cc1cccc(c1)CN2CCc3c(cccc3OCc4ccc(cc4)F)C2=O
InChI=1S/C24H22FNO2/c1-17-4-2-5-19(14-17)15-26-13-12-21-22(24(26)27)6-3-7-23(21)28-16-18-8-10-20(25)11-9-18/h2-11,14H,12-13,15-16H2,1H3
NICWQRRMXOGTPH-UHFFFAOYSA-N
CSID:1611188, http://www.chemspider.com/Chemical-Structure.1611188.html (accessed 22:59, Mar 28, 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) = 4.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 507.32 (Adapted Stein & Brown method) Melting Pt (deg C): 216.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.65E-010 (Modified Grain method) Subcooled liquid VP: 1.79E-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): 0.3345 log Kow used: 4.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.74405 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.22E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.437E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.82 (KowWin est) Log Kaw used: -9.302 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.122 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3237 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8248 (months ) Biowin4 (Primary Survey Model) : 3.4467 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2055 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5995 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): 2.39E-006 Pa (1.79E-008 mm Hg) Log Koa (Koawin est ): 14.122 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.26 Octanol/air (Koa) model: 32.5 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.978 Mackay model : 0.99 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 180.5851 E-12 cm3/molecule-sec Half-Life = 0.059 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.711 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 26.499998 E-17 cm3/molecule-sec Half-Life = 0.043 Days (at 7E11 mol/cm3) Half-Life = 1.038 Hrs Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.053E+005 Log Koc: 5.312 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 = 3.008 (BCF = 1020) log Kow used: 4.82 (estimated) Volatilization from Water: Henry LC: 1.22E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.299E+007 hours (3.875E+006 days) Half-Life from Model Lake : 1.014E+009 hours (4.227E+007 days) Removal In Wastewater Treatment: Total removal: 71.19 percent Total biodegradation: 0.63 percent Total sludge adsorption: 70.56 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 0.00284 0.6 1000 Water 7.48 1.44e+003 1000 Soil 77.2 2.88e+003 1000 Sediment 15.3 1.3e+004 0 Persistence Time: 2.93e+003 hr
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