Try beta.chemspider
2-Chloro-N-[5-(5,7-dichloro-1,3-benzoxazol-2-yl)-2-methylphenyl]nicotinamide
Cc1ccc(cc1NC(=O)c2cccnc2Cl)c3nc4cc(cc(c4o3)Cl)Cl
InChI=1S/C20H12Cl3N3O2/c1-10-4-5-11(20-26-16-9-12(21)8-14(22)17(16)28-20)7-15(10)25-19(27)13-3-2-6-24-18(13)23/h2-9H,1H3,(H,25,27)
DBBIBSFGCBIKRE-UHFFFAOYSA-N
CSID:2516151, http://www.chemspider.com/Chemical-Structure.2516151.html (accessed 01:07, Jul 6, 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) = 4.92 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 606.03 (Adapted Stein & Brown method) Melting Pt (deg C): 262.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.3E-013 (Modified Grain method) Subcooled liquid VP: 5.13E-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): 0.1208 log Kow used: 4.92 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.20574 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.43E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.127E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.92 (KowWin est) Log Kaw used: -13.742 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.662 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1045 Biowin2 (Non-Linear Model) : 0.0005 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.2799 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8456 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3563 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4328 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): 6.84E-009 Pa (5.13E-011 mm Hg) Log Koa (Koawin est ): 18.662 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 439 Octanol/air (Koa) model: 1.13E+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 = 28.8749 E-12 cm3/molecule-sec Half-Life = 0.370 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.445 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 : 6.044E+005 Log Koc: 5.781 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 = 3.087 (BCF = 1222) log Kow used: 4.92 (estimated) Volatilization from Water: Henry LC: 4.43E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.749E+012 hours (1.145E+011 days) Half-Life from Model Lake : 2.999E+013 hours (1.25E+012 days) Removal In Wastewater Treatment: Total removal: 75.01 percent Total biodegradation: 0.66 percent Total sludge adsorption: 74.35 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 2.04e-005 8.89 1000 Water 3.03 4.32e+003 1000 Soil 84.6 8.64e+003 1000 Sediment 12.3 3.89e+004 0 Persistence Time: 9.28e+003 hr
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