5-Chloro-3-[1-(1H-imidazol-1-yl)ethyl]-1,2-benzoxazole
CC(c1c2cc(ccc2on1)Cl)n3ccnc3
InChI=1S/C12H10ClN3O/c1-8(16-5-4-14-7-16)12-10-6-9(13)2-3-11(10)17-15-12/h2-8H,1H3
QMKRARTVXMQOBW-UHFFFAOYSA-N
CSID:54748, http://www.chemspider.com/Chemical-Structure.54748.html (accessed 13:37, Apr 18, 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) = 3.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 398.60 (Adapted Stein & Brown method) Melting Pt (deg C): 154.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.29E-007 (Modified Grain method) Subcooled liquid VP: 8.99E-006 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): 54.73 log Kow used: 3.10 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 119.34 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.54E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.555E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.10 (KowWin est) Log Kaw used: -6.573 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.673 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4472 Biowin2 (Non-Linear Model) : 0.0742 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4452 (weeks-months) Biowin4 (Primary Survey Model) : 3.3250 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0214 Biowin6 (MITI Non-Linear Model): 0.0210 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1853 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): 0.0012 Pa (8.99E-006 mm Hg) Log Koa (Koawin est ): 9.673 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0025 Octanol/air (Koa) model: 0.00116 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0829 Mackay model : 0.167 Octanol/air (Koa) model: 0.0847 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 44.9991 E-12 cm3/molecule-sec Half-Life = 0.238 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.852 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.125 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.115E+004 Log Koc: 4.047 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 = 1.688 (BCF = 48.75) log Kow used: 3.10 (estimated) Volatilization from Water: Henry LC: 6.54E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.409E+005 hours (5871 days) Half-Life from Model Lake : 1.537E+006 hours (6.405E+004 days) Removal In Wastewater Treatment: Total removal: 6.64 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.50 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 0.0444 5.7 1000 Water 13.7 900 1000 Soil 85.9 1.8e+003 1000 Sediment 0.391 8.1e+003 0 Persistence Time: 1.58e+003 hr
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