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3-Chloro-N-[3-(propionylamino)phenyl]benzamide
CCC(=O)Nc1cccc(c1)NC(=O)c2cccc(c2)Cl
InChI=1S/C16H15ClN2O2/c1-2-15(20)18-13-7-4-8-14(10-13)19-16(21)11-5-3-6-12(17)9-11/h3-10H,2H2,1H3,(H,18,20)(H,19,21)
MLCNZRGZHDOAGZ-UHFFFAOYSA-N
CSID:765106, http://www.chemspider.com/Chemical-Structure.765106.html (accessed 18:24, 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) = 2.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 528.23 (Adapted Stein & Brown method) Melting Pt (deg C): 225.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.7E-011 (Modified Grain method) Subcooled liquid VP: 5.26E-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): 36.34 log Kow used: 2.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.7954 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.18E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.056E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.94 (KowWin est) Log Kaw used: -10.050 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.990 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8413 Biowin2 (Non-Linear Model) : 0.8886 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2151 (months ) Biowin4 (Primary Survey Model) : 3.6564 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1864 Biowin6 (MITI Non-Linear Model): 0.0373 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5190 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): 7.01E-007 Pa (5.26E-009 mm Hg) Log Koa (Koawin est ): 12.990 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.28 Octanol/air (Koa) model: 2.4 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.994 Mackay model : 0.997 Octanol/air (Koa) model: 0.995 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 80.8769 E-12 cm3/molecule-sec Half-Life = 0.132 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.587 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1566 Log Koc: 3.195 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 = 1.565 (BCF = 36.77) log Kow used: 2.94 (estimated) Volatilization from Water: Henry LC: 2.18E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.673E+008 hours (1.947E+007 days) Half-Life from Model Lake : 5.098E+009 hours (2.124E+008 days) Removal In Wastewater Treatment: Total removal: 5.21 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.09 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 0.00273 3.18 1000 Water 11.2 1.44e+003 1000 Soil 88.6 2.88e+003 1000 Sediment 0.243 1.3e+004 0 Persistence Time: 2.6e+003 hr
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