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2-[3-(2,4-Dichlorophenoxy)propyl]-5-(2-methylphenyl)-1,3,4-oxadiazole
Cc1ccccc1c2nnc(o2)CCCOc3ccc(cc3Cl)Cl
InChI=1S/C18H16Cl2N2O2/c1-12-5-2-3-6-14(12)18-22-21-17(24-18)7-4-10-23-16-9-8-13(19)11-15(16)20/h2-3,5-6,8-9,11H,4,7,10H2,1H3
LNMOGPCMPKWZCS-UHFFFAOYSA-N
CSID:1404701, http://www.chemspider.com/Chemical-Structure.1404701.html (accessed 01:40, Jul 4, 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) = 5.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 481.81 (Adapted Stein & Brown method) Melting Pt (deg C): 204.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.01E-009 (Modified Grain method) Subcooled liquid VP: 7.89E-008 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): 0.152 log Kow used: 5.30 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.024462 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.12E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.176E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.30 (KowWin est) Log Kaw used: -7.339 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.639 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4510 Biowin2 (Non-Linear Model) : 0.0585 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7754 (months ) Biowin4 (Primary Survey Model) : 2.9330 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0188 Biowin6 (MITI Non-Linear Model): 0.0055 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9000 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): 1.05E-005 Pa (7.89E-008 mm Hg) Log Koa (Koawin est ): 12.639 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.285 Octanol/air (Koa) model: 1.07 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.912 Mackay model : 0.958 Octanol/air (Koa) model: 0.988 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 22.2991 E-12 cm3/molecule-sec Half-Life = 0.480 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.756 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.935 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.584E+005 Log Koc: 5.200 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 = 3.384 (BCF = 2423) log Kow used: 5.30 (estimated) Volatilization from Water: Henry LC: 1.12E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.963E+005 hours (4.151E+004 days) Half-Life from Model Lake : 1.087E+007 hours (4.529E+005 days) Removal In Wastewater Treatment: Total removal: 85.18 percent Total biodegradation: 0.73 percent Total sludge adsorption: 84.45 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 0.0404 11.5 1000 Water 5.32 1.44e+003 1000 Soil 64 2.88e+003 1000 Sediment 30.7 1.3e+004 0 Persistence Time: 3.53e+003 hr
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