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2-Chloro-N-[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-4-nitrobenzamide
Cc1c(cccc1NC(=O)c2ccc(cc2Cl)[N+](=O)[O-])c3nc4cc(ccc4o3)Cl
InChI=1S/C21H13Cl2N3O4/c1-11-14(21-25-18-9-12(22)5-8-19(18)30-21)3-2-4-17(11)24-20(27)15-7-6-13(26(28)29)10-16(15)23/h2-10H,1H3,(H,24,27)
VBXZPHCZWHQENU-UHFFFAOYSA-N
CSID:1694493, http://www.chemspider.com/Chemical-Structure.1694493.html (accessed 02:19, 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) = 5.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 637.58 (Adapted Stein & Brown method) Melting Pt (deg C): 276.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.27E-014 (Modified Grain method) Subcooled liquid VP: 7.62E-012 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): 0.02103 log Kow used: 5.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0022789 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.86E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.514E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.28 (KowWin est) Log Kaw used: -14.932 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.212 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1319 Biowin2 (Non-Linear Model) : 0.0014 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5100 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9075 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5368 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9810 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): 1.02E-009 Pa (7.62E-012 mm Hg) Log Koa (Koawin est ): 20.212 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.95E+003 Octanol/air (Koa) model: 4E+007 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 = 31.2315 E-12 cm3/molecule-sec Half-Life = 0.342 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.110 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 : 4.304E+005 Log Koc: 5.634 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 = 3.366 (BCF = 2321) log Kow used: 5.28 (estimated) Volatilization from Water: Henry LC: 2.86E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.305E+013 hours (1.794E+012 days) Half-Life from Model Lake : 4.697E+014 hours (1.957E+013 days) Removal In Wastewater Treatment: Total removal: 84.79 percent Total biodegradation: 0.72 percent Total sludge adsorption: 84.07 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 8.66e-006 8.22 1000 Water 2.39 4.32e+003 1000 Soil 76.4 8.64e+003 1000 Sediment 21.2 3.89e+004 0 Persistence Time: 1.03e+004 hr
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