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4-Chloro-N-[3-(2-oxo-2-phenylethoxy)phenyl]benzamide
c1ccc(cc1)C(=O)COc2cccc(c2)NC(=O)c3ccc(cc3)Cl
InChI=1S/C21H16ClNO3/c22-17-11-9-16(10-12-17)21(25)23-18-7-4-8-19(13-18)26-14-20(24)15-5-2-1-3-6-15/h1-13H,14H2,(H,23,25)
WFMATUBGKQZDCH-UHFFFAOYSA-N
CSID:1642994, http://www.chemspider.com/Chemical-Structure.1642994.html (accessed 04:39, May 22, 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) = 4.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 539.26 (Adapted Stein & Brown method) Melting Pt (deg C): 230.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.68E-011 (Modified Grain method) Subcooled liquid VP: 2.75E-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): 1.129 log Kow used: 4.27 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.25134 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.05E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.163E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.27 (KowWin est) Log Kaw used: -11.685 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.955 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8679 Biowin2 (Non-Linear Model) : 0.8894 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0714 (months ) Biowin4 (Primary Survey Model) : 3.4198 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2258 Biowin6 (MITI Non-Linear Model): 0.0384 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3444 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): 3.67E-007 Pa (2.75E-009 mm Hg) Log Koa (Koawin est ): 15.955 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.18 Octanol/air (Koa) model: 2.21E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 144.2377 E-12 cm3/molecule-sec Half-Life = 0.074 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.890 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2902 Log Koc: 3.463 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 = 1.745 (BCF = 55.61) log Kow used: 4.27 (estimated) Volatilization from Water: Henry LC: 5.05E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.217E+010 hours (9.239E+008 days) Half-Life from Model Lake : 2.419E+011 hours (1.008E+010 days) Removal In Wastewater Treatment: Total removal: 43.65 percent Total biodegradation: 0.43 percent Total sludge adsorption: 43.22 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 0.000113 1.78 1000 Water 8.12 1.44e+003 1000 Soil 87.2 2.88e+003 1000 Sediment 4.67 1.3e+004 0 Persistence Time: 2.99e+003 hr
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