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5,6-Dichloro-N-[1-(3,4-diethoxyphenyl)ethyl]nicotinamide
CCOc1ccc(cc1OCC)C(C)NC(=O)c2cc(c(nc2)Cl)Cl
InChI=1S/C18H20Cl2N2O3/c1-4-24-15-7-6-12(9-16(15)25-5-2)11(3)22-18(23)13-8-14(19)17(20)21-10-13/h6-11H,4-5H2,1-3H3,(H,22,23)
PVWZCTUUWSYNMD-UHFFFAOYSA-N
CSID:3979619, http://www.chemspider.com/Chemical-Structure.3979619.html (accessed 08:37, Apr 29, 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) = 4.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 508.04 (Adapted Stein & Brown method) Melting Pt (deg C): 216.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.57E-010 (Modified Grain method) Subcooled liquid VP: 1.72E-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): 1.332 log Kow used: 4.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.0916 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.46E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.944E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.06 (KowWin est) Log Kaw used: -11.224 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.284 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5196 Biowin2 (Non-Linear Model) : 0.2860 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5544 (recalcitrant) Biowin4 (Primary Survey Model) : 3.3050 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1992 Biowin6 (MITI Non-Linear Model): 0.0159 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1700 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): 2.29E-006 Pa (1.72E-008 mm Hg) Log Koa (Koawin est ): 15.284 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.31 Octanol/air (Koa) model: 472 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.979 Mackay model : 0.991 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 70.1307 E-12 cm3/molecule-sec Half-Life = 0.153 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.830 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.985 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.345E+004 Log Koc: 4.370 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 = 2.424 (BCF = 265.4) log Kow used: 4.06 (estimated) Volatilization from Water: Henry LC: 1.46E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.851E+009 hours (3.271E+008 days) Half-Life from Model Lake : 8.565E+010 hours (3.569E+009 days) Removal In Wastewater Treatment: Total removal: 32.88 percent Total biodegradation: 0.34 percent Total sludge adsorption: 32.54 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 1.81e-005 3.66 1000 Water 3.99 4.32e+003 1000 Soil 94 8.64e+003 1000 Sediment 2.01 3.89e+004 0 Persistence Time: 8.16e+003 hr
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