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N-[3-(1,3-Benzoxazol-2-yl)-4-hydroxyphenyl]-3-chlorobenzamide
c1ccc2c(c1)nc(o2)c3cc(ccc3O)NC(=O)c4cccc(c4)Cl
InChI=1S/C20H13ClN2O3/c21-13-5-3-4-12(10-13)19(25)22-14-8-9-17(24)15(11-14)20-23-16-6-1-2-7-18(16)26-20/h1-11,24H,(H,22,25)
VYMBIPAZFSJSSQ-UHFFFAOYSA-N
CSID:12933296, http://www.chemspider.com/Chemical-Structure.12933296.html (accessed 18:48, 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) = 4.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 586.44 (Adapted Stein & Brown method) Melting Pt (deg C): 252.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.6E-014 (Modified Grain method) Subcooled liquid VP: 1.4E-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): 1.923 log Kow used: 4.00 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.191 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.22E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.148E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.00 (KowWin est) Log Kaw used: -16.424 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.424 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7174 Biowin2 (Non-Linear Model) : 0.3573 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1886 (months ) Biowin4 (Primary Survey Model) : 3.4012 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0857 Biowin6 (MITI Non-Linear Model): 0.0040 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1031 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): 1.87E-009 Pa (1.4E-011 mm Hg) Log Koa (Koawin est ): 20.424 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.61E+003 Octanol/air (Koa) model: 6.52E+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 = 31.2031 E-12 cm3/molecule-sec Half-Life = 0.343 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.113 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 2.211E+005 Log Koc: 5.345 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 = 2.382 (BCF = 241) log Kow used: 4.00 (estimated) Volatilization from Water: Henry LC: 9.22E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.213E+015 hours (5.054E+013 days) Half-Life from Model Lake : 1.323E+016 hours (5.513E+014 days) Removal In Wastewater Treatment: Total removal: 30.06 percent Total biodegradation: 0.32 percent Total sludge adsorption: 29.74 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 4.68e-007 8.23 1000 Water 8.49 1.44e+003 1000 Soil 89 2.88e+003 1000 Sediment 2.55 1.3e+004 0 Persistence Time: 2.93e+003 hr
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