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N-[3-(5,7-Dichloro-1,3-benzoxazol-2-yl)phenyl]-3-methyl-4-nitrobenzamide
Cc1cc(ccc1[N+](=O)[O-])C(=O)Nc2cccc(c2)c3nc4cc(cc(c4o3)Cl)Cl
InChI=1S/C21H13Cl2N3O4/c1-11-7-12(5-6-18(11)26(28)29)20(27)24-15-4-2-3-13(8-15)21-25-17-10-14(22)9-16(23)19(17)30-21/h2-10H,1H3,(H,24,27)
CGOJJZOKGXRLIK-UHFFFAOYSA-N
CSID:1437964, http://www.chemspider.com/Chemical-Structure.1437964.html (accessed 02:43, 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) = 5.84 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): 0.006946 log Kow used: 5.84 (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]: 1.064E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.84 (KowWin est) Log Kaw used: -14.932 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.772 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 ): 20.772 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.95E+003 Octanol/air (Koa) model: 1.45E+008 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 = 24.0340 E-12 cm3/molecule-sec Half-Life = 0.445 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.340 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 : 4.216E+005 Log Koc: 5.625 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 = 3.799 (BCF = 6301) log Kow used: 5.84 (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: 91.33 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.57 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 7.18e-006 10.7 1000 Water 1.4 4.32e+003 1000 Soil 63.4 8.64e+003 1000 Sediment 35.2 3.89e+004 0 Persistence Time: 1.24e+004 hr
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