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- Double-bond stereo
(4Z)-2-(3-Chlorophenyl)-4-[(5-quinolinylamino)methylene]-1,3(2H,4H)-isoquinolinedione
c1ccc2c(c1)/C(=C/Nc3cccc4c3cccn4)/C(=O)N(C2=O)c5cccc(c5)Cl
InChI=1S/C25H16ClN3O2/c26-16-6-3-7-17(14-16)29-24(30)19-9-2-1-8-18(19)21(25(29)31)15-28-23-12-4-11-22-20(23)10-5-13-27-22/h1-15,28H/b21-15-
KMOFFHFOJAEJCB-QNGOZBTKSA-N
CSID:4849097, http://www.chemspider.com/Chemical-Structure.4849097.html (accessed 03:49, May 12, 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) = 3.25 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 671.11 (Adapted Stein & Brown method) Melting Pt (deg C): 292.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.04E-015 (Modified Grain method) Subcooled liquid VP: 9.86E-013 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): 3.538 log Kow used: 3.25 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.066362 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.05E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.647E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.25 (KowWin est) Log Kaw used: -14.540 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.790 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1286 Biowin2 (Non-Linear Model) : 0.0009 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9165 (months ) Biowin4 (Primary Survey Model) : 2.9596 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5851 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2536 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): 1.31E-010 Pa (9.86E-013 mm Hg) Log Koa (Koawin est ): 17.790 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.28E+004 Octanol/air (Koa) model: 1.51E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 228.6546 E-12 cm3/molecule-sec Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.561 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.706E+005 Log Koc: 5.756 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 = 1.803 (BCF = 63.55) log Kow used: 3.25 (estimated) Volatilization from Water: Henry LC: 7.05E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.714E+013 hours (7.141E+011 days) Half-Life from Model Lake : 1.87E+014 hours (7.79E+012 days) Removal In Wastewater Treatment: Total removal: 8.47 percent Total biodegradation: 0.15 percent Total sludge adsorption: 8.33 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 0.000664 1.03 1000 Water 9.89 1.44e+003 1000 Soil 89.7 2.88e+003 1000 Sediment 0.454 1.3e+004 0 Persistence Time: 2.72e+003 hr
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