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4-Chloro-N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]benzamide
Cc1cc2c(cc1C)oc(n2)c3ccc(cc3)NC(=O)c4ccc(cc4)Cl
InChI=1S/C22H17ClN2O2/c1-13-11-19-20(12-14(13)2)27-22(25-19)16-5-9-18(10-6-16)24-21(26)15-3-7-17(23)8-4-15/h3-12H,1-2H3,(H,24,26)
XNKMNZOPKCWDFP-UHFFFAOYSA-N
CSID:1023825, http://www.chemspider.com/Chemical-Structure.1023825.html (accessed 01:29, 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) = 5.93 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 574.80 (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: 3.34E-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): 0.0368 log Kow used: 5.93 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.007085 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.08E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.725E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.93 (KowWin est) Log Kaw used: -12.355 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.285 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) : -0.1111 Biowin6 (MITI Non-Linear Model): 0.0028 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8319 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): 4.45E-008 Pa (3.34E-010 mm Hg) Log Koa (Koawin est ): 18.285 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 67.4 Octanol/air (Koa) model: 4.73E+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 = 42.4792 E-12 cm3/molecule-sec Half-Life = 0.252 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.022 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 : 3.581E+005 Log Koc: 5.554 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 = 3.865 (BCF = 7327) log Kow used: 5.93 (estimated) Volatilization from Water: Henry LC: 1.08E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.052E+011 hours (4.385E+009 days) Half-Life from Model Lake : 1.148E+012 hours (4.784E+010 days) Removal In Wastewater Treatment: Total removal: 91.83 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.06 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 0.000127 6.04 1000 Water 2.57 1.44e+003 1000 Soil 51.5 2.88e+003 1000 Sediment 46 1.3e+004 0 Persistence Time: 5.1e+003 hr
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