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2-(4-Chlorophenyl)-N-[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]acetamide
Cc1cccc(c1)c2nc3cc(ccc3o2)NC(=O)Cc4ccc(cc4)Cl
InChI=1S/C22H17ClN2O2/c1-14-3-2-4-16(11-14)22-25-19-13-18(9-10-20(19)27-22)24-21(26)12-15-5-7-17(23)8-6-15/h2-11,13H,12H2,1H3,(H,24,26)
UPKFCMADHLFICR-UHFFFAOYSA-N
CSID:1129779, http://www.chemspider.com/Chemical-Structure.1129779.html (accessed 01:06, Jul 7, 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) = 5.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 574.81 (Adapted Stein & Brown method) Melting Pt (deg C): 247.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.28E-012 (Modified Grain method) Subcooled liquid VP: 3.33E-010 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): 0.08736 log Kow used: 5.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.024586 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.99E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.265E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.49 (KowWin est) Log Kaw used: -12.787 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.277 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7052 Biowin2 (Non-Linear Model) : 0.3746 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9559 (months ) Biowin4 (Primary Survey Model) : 3.2071 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2000 Biowin6 (MITI Non-Linear Model): 0.0021 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6774 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): 4.44E-008 Pa (3.33E-010 mm Hg) Log Koa (Koawin est ): 18.277 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 67.6 Octanol/air (Koa) model: 4.65E+005 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 = 29.6502 E-12 cm3/molecule-sec Half-Life = 0.361 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.329 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 : 5.733E+006 Log Koc: 6.758 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 = 3.526 (BCF = 3360) log Kow used: 5.49 (estimated) Volatilization from Water: Henry LC: 3.99E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.849E+011 hours (1.187E+010 days) Half-Life from Model Lake : 3.108E+012 hours (1.295E+011 days) Removal In Wastewater Treatment: Total removal: 88.15 percent Total biodegradation: 0.74 percent Total sludge adsorption: 87.41 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 5.63e-005 8.66 1000 Water 4.09 1.44e+003 1000 Soil 61.5 2.88e+003 1000 Sediment 34.4 1.3e+004 0 Persistence Time: 4.27e+003 hr
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