2,4-Dichloro-N-{2-[(4-methyl-2-pyridinyl)carbamoyl]phenyl}benzamide
Cc1ccnc(c1)NC(=O)c2ccccc2NC(=O)c3ccc(cc3Cl)Cl
InChI=1S/C20H15Cl2N3O2/c1-12-8-9-23-18(10-12)25-20(27)15-4-2-3-5-17(15)24-19(26)14-7-6-13(21)11-16(14)22/h2-11H,1H3,(H,24,26)(H,23,25,27)
UTOCLGWSZSUBCR-UHFFFAOYSA-N
CSID:1122917, http://www.chemspider.com/Chemical-Structure.1122917.html (accessed 22:10, Apr 19, 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) = 5.53 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 624.91 (Adapted Stein & Brown method) Melting Pt (deg C): 270.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.24E-014 (Modified Grain method) Subcooled liquid VP: 1.64E-011 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): 0.05724 log Kow used: 5.53 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.32104 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.48E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.981E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.53 (KowWin est) Log Kaw used: -13.847 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.377 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5125 Biowin2 (Non-Linear Model) : 0.0844 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5040 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2632 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1229 Biowin6 (MITI Non-Linear Model): 0.0013 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7892 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): 2.19E-009 Pa (1.64E-011 mm Hg) Log Koa (Koawin est ): 19.377 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.37E+003 Octanol/air (Koa) model: 5.85E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 18.4853 E-12 cm3/molecule-sec Half-Life = 0.579 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.943 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.111E+004 Log Koc: 4.324 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 = 3.562 (BCF = 3646) log Kow used: 5.53 (estimated) Volatilization from Water: Henry LC: 3.48E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.366E+012 hours (1.402E+011 days) Half-Life from Model Lake : 3.672E+013 hours (1.53E+012 days) Removal In Wastewater Treatment: Total removal: 88.65 percent Total biodegradation: 0.75 percent Total sludge adsorption: 87.90 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 4.34e-005 13.9 1000 Water 1.91 4.32e+003 1000 Soil 70.2 8.64e+003 1000 Sediment 27.9 3.89e+004 0 Persistence Time: 1.12e+004 hr
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