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2-Methoxy-N-[2-(1-pyrrolidinylcarbonyl)phenyl]benzamide
COc1ccccc1C(=O)Nc2ccccc2C(=O)N3CCCC3
InChI=1S/C19H20N2O3/c1-24-17-11-5-3-9-15(17)18(22)20-16-10-4-2-8-14(16)19(23)21-12-6-7-13-21/h2-5,8-11H,6-7,12-13H2,1H3,(H,20,22)
HRHBUBRDSLIDPS-UHFFFAOYSA-N
CSID:845135, http://www.chemspider.com/Chemical-Structure.845135.html (accessed 10:57, Apr 25, 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) = 3.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 522.28 (Adapted Stein & Brown method) Melting Pt (deg C): 223.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.67E-011 (Modified Grain method) Subcooled liquid VP: 7.46E-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): 23.93 log Kow used: 3.01 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13.088 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.76E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.011E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.01 (KowWin est) Log Kaw used: -11.143 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.153 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1453 Biowin2 (Non-Linear Model) : 0.9976 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3158 (weeks-months) Biowin4 (Primary Survey Model) : 3.8677 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3407 Biowin6 (MITI Non-Linear Model): 0.1397 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4447 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): 9.95E-007 Pa (7.46E-009 mm Hg) Log Koa (Koawin est ): 14.153 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.02 Octanol/air (Koa) model: 34.9 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.991 Mackay model : 0.996 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 54.5890 E-12 cm3/molecule-sec Half-Life = 0.196 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.351 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 599 Log Koc: 2.777 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 = 1.614 (BCF = 41.13) log Kow used: 3.01 (estimated) Volatilization from Water: Henry LC: 1.76E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.991E+009 hours (2.496E+008 days) Half-Life from Model Lake : 6.536E+010 hours (2.723E+009 days) Removal In Wastewater Treatment: Total removal: 5.78 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.65 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 0.000237 4.7 1000 Water 12.8 900 1000 Soil 86.9 1.8e+003 1000 Sediment 0.298 8.1e+003 0 Persistence Time: 1.78e+003 hr
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