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5-{3-[2,6-Dichloro-4-(2,5-dihydro-1,3-oxazol-2-yl)phenoxy]propyl}-3-methyl-1,2-oxazole
Cc1cc(on1)CCCOc2c(cc(cc2Cl)C3N=CCO3)Cl
InChI=1S/C16H16Cl2N2O3/c1-10-7-12(23-20-10)3-2-5-21-15-13(17)8-11(9-14(15)18)16-19-4-6-22-16/h4,7-9,16H,2-3,5-6H2,1H3
ARASNRHLZWSLHV-UHFFFAOYSA-N
CSID:4451505, http://www.chemspider.com/Chemical-Structure.4451505.html (accessed 04:31, 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) = 4.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 425.99 (Adapted Stein & Brown method) Melting Pt (deg C): 178.03 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.95E-008 (Modified Grain method) Subcooled liquid VP: 1.93E-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): 0.4786 log Kow used: 4.78 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.4192 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.16E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.834E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.78 (KowWin est) Log Kaw used: -7.054 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.834 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1075 Biowin2 (Non-Linear Model) : 0.0023 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7845 (months ) Biowin4 (Primary Survey Model) : 2.9349 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0039 Biowin6 (MITI Non-Linear Model): 0.0056 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8230 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): 0.000257 Pa (1.93E-006 mm Hg) Log Koa (Koawin est ): 11.834 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0117 Octanol/air (Koa) model: 0.167 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.296 Mackay model : 0.483 Octanol/air (Koa) model: 0.931 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 89.7292 E-12 cm3/molecule-sec Half-Life = 0.119 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.430 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.389 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.311E+004 Log Koc: 4.635 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 = 2.979 (BCF = 953.1) log Kow used: 4.78 (estimated) Volatilization from Water: Henry LC: 2.16E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.109E+005 hours (2.129E+004 days) Half-Life from Model Lake : 5.573E+006 hours (2.322E+005 days) Removal In Wastewater Treatment: Total removal: 69.53 percent Total biodegradation: 0.62 percent Total sludge adsorption: 68.91 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 0.0114 2.86 1000 Water 7.53 1.44e+003 1000 Soil 78.4 2.88e+003 1000 Sediment 14.1 1.3e+004 0 Persistence Time: 2.95e+003 hr
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