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2-(3-Chlorobenzyl)-7-(3-phenyl-1-propyn-1-yl)-3(2H)-isoquinolinone
Clc1cccc(c1)CN4/C=C/3\C(/C=C\C(\C#CCc2ccccc2)=C\3)=C\C4=O
InChI=1S/C25H18ClNO/c26-24-11-5-10-21(15-24)17-27-18-23-14-20(12-13-22(23)16-25(27)28)9-4-8-19-6-2-1-3-7-19/h1-3,5-7,10-16,18H,8,17H2
IBPDUOXQEWFBGM-UHFFFAOYSA-N
CSID:8493294, http://www.chemspider.com/Chemical-Structure.8493294.html (accessed 16:00, Jul 6, 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) = 6.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 538.17 (Adapted Stein & Brown method) Melting Pt (deg C): 230.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.81E-011 (Modified Grain method) Subcooled liquid VP: 2.93E-009 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): 0.02776 log Kow used: 6.02 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0073784 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.01E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.293E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.02 (KowWin est) Log Kaw used: -9.085 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.105 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7753 Biowin2 (Non-Linear Model) : 0.6478 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0372 (months ) Biowin4 (Primary Survey Model) : 3.2703 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3036 Biowin6 (MITI Non-Linear Model): 0.0010 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2715 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): 3.91E-007 Pa (2.93E-009 mm Hg) Log Koa (Koawin est ): 15.105 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.68 Octanol/air (Koa) model: 313 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 257.9258 E-12 cm3/molecule-sec Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.858 Min Ozone Reaction: OVERALL Ozone Rate Constant = 1.623000 E-17 cm3/molecule-sec Half-Life = 0.706 Days (at 7E11 mol/cm3) Half-Life = 16.946 Hrs Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.796E+006 Log Koc: 6.832 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 = 3.936 (BCF = 8638) log Kow used: 6.02 (estimated) Volatilization from Water: Henry LC: 2.01E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.707E+007 hours (2.378E+006 days) Half-Life from Model Lake : 6.226E+008 hours (2.594E+007 days) Removal In Wastewater Treatment: Total removal: 92.24 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.47 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 0.00765 0.94 1000 Water 2.75 1.44e+003 1000 Soil 41.4 2.88e+003 1000 Sediment 55.8 1.3e+004 0 Persistence Time: 4.19e+003 hr
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