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- Double-bond stereo
(2E)-3-(2,4-Dichlorophenyl)-N-(3-quinolinyl)acrylamide
Clc1ccc(c(Cl)c1)\C=C\C(=O)Nc2cc3ccccc3nc2
InChI=1S/C18H12Cl2N2O/c19-14-7-5-12(16(20)10-14)6-8-18(23)22-15-9-13-3-1-2-4-17(13)21-11-15/h1-11H,(H,22,23)/b8-6+
KLWLNLDAWCMDOA-SOFGYWHQSA-N
CSID:4803873, http://www.chemspider.com/Chemical-Structure.4803873.html (accessed 12:05, Apr 24, 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) = 5.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 519.00 (Adapted Stein & Brown method) Melting Pt (deg C): 221.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.17E-011 (Modified Grain method) Subcooled liquid VP: 9.05E-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): 0.3105 log Kow used: 5.08 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.9604 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.02E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.043E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.08 (KowWin est) Log Kaw used: -12.380 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.460 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4295 Biowin2 (Non-Linear Model) : 0.0390 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9733 (months ) Biowin4 (Primary Survey Model) : 3.2273 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0836 Biowin6 (MITI Non-Linear Model): 0.0030 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5423 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): 1.21E-006 Pa (9.05E-009 mm Hg) Log Koa (Koawin est ): 17.460 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.49 Octanol/air (Koa) model: 7.08E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.989 Mackay model : 0.995 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 220.6472 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 223.3071 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.582 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.575 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.27E+005 Log Koc: 5.722 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 = 3.214 (BCF = 1636) log Kow used: 5.08 (estimated) Volatilization from Water: Henry LC: 1.02E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.063E+011 hours (4.431E+009 days) Half-Life from Model Lake : 1.16E+012 hours (4.834E+010 days) Removal In Wastewater Treatment: Total removal: 80.08 percent Total biodegradation: 0.69 percent Total sludge adsorption: 79.39 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 5.57e-006 1.11 1000 Water 5.84 1.44e+003 1000 Soil 73 2.88e+003 1000 Sediment 21.2 1.3e+004 0 Persistence Time: 3.6e+003 hr
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