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N-[5-(1,3-Benzoxazol-2-yl)-2-methylphenyl]-3-nitrobenzamide
Cc1ccc(cc1NC(=O)c2cccc(c2)[N+](=O)[O-])c3nc4ccccc4o3
InChI=1S/C21H15N3O4/c1-13-9-10-15(21-23-17-7-2-3-8-19(17)28-21)12-18(13)22-20(25)14-5-4-6-16(11-14)24(26)27/h2-12H,1H3,(H,22,25)
JNGCDHRRYKSWIP-UHFFFAOYSA-N
CSID:881232, http://www.chemspider.com/Chemical-Structure.881232.html (accessed 14:55, Apr 26, 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) = 3.99 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 600.19 (Adapted Stein & Brown method) Melting Pt (deg C): 259.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2E-013 (Modified Grain method) Subcooled liquid VP: 7.29E-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): 0.7107 log Kow used: 3.99 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.046556 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.21E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.383E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.99 (KowWin est) Log Kaw used: -14.672 (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) : 0.5296 Biowin2 (Non-Linear Model) : 0.1775 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0754 (months ) Biowin4 (Primary Survey Model) : 3.3376 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3277 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3674 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): 9.72E-009 Pa (7.29E-011 mm Hg) Log Koa (Koawin est ): 18.662 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 309 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 = 42.4357 E-12 cm3/molecule-sec Half-Life = 0.252 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.025 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 : 1.574E+005 Log Koc: 5.197 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 = 2.373 (BCF = 236.1) log Kow used: 3.99 (estimated) Volatilization from Water: Henry LC: 5.21E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.171E+013 hours (9.048E+011 days) Half-Life from Model Lake : 2.369E+014 hours (9.87E+012 days) Removal In Wastewater Treatment: Total removal: 29.61 percent Total biodegradation: 0.32 percent Total sludge adsorption: 29.29 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 5.26e-006 6.05 1000 Water 8.5 1.44e+003 1000 Soil 89 2.88e+003 1000 Sediment 2.49 1.3e+004 0 Persistence Time: 2.92e+003 hr
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