Try beta.chemspider
5-[(4-Chloro-3,5-dimethylphenoxy)methyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole
Cc1cc(cc(c1Cl)C)OCc2nc(no2)c3ccc(cc3)OC
InChI=1S/C18H17ClN2O3/c1-11-8-15(9-12(2)17(11)19)23-10-16-20-18(21-24-16)13-4-6-14(22-3)7-5-13/h4-9H,10H2,1-3H3
MQRWBGKWZXVINK-UHFFFAOYSA-N
CSID:1695660, http://www.chemspider.com/Chemical-Structure.1695660.html (accessed 08:04, Apr 23, 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) = 5.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 448.81 (Adapted Stein & Brown method) Melting Pt (deg C): 188.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.02E-008 (Modified Grain method) Subcooled liquid VP: 5.26E-007 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): 0.2967 log Kow used: 5.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.19013 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.59E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.560E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.10 (KowWin est) Log Kaw used: -7.727 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.827 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7741 Biowin2 (Non-Linear Model) : 0.8517 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9647 (months ) Biowin4 (Primary Survey Model) : 3.2021 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1599 Biowin6 (MITI Non-Linear Model): 0.0225 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6132 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): 7.01E-005 Pa (5.26E-007 mm Hg) Log Koa (Koawin est ): 12.827 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0428 Octanol/air (Koa) model: 1.65 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.607 Mackay model : 0.774 Octanol/air (Koa) model: 0.992 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 68.9512 E-12 cm3/molecule-sec Half-Life = 0.155 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.861 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.69 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.314E+004 Log Koc: 4.520 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 = 3.223 (BCF = 1672) log Kow used: 5.09 (estimated) Volatilization from Water: Henry LC: 4.59E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.369E+006 hours (9.869E+004 days) Half-Life from Model Lake : 2.584E+007 hours (1.077E+006 days) Removal In Wastewater Treatment: Total removal: 80.63 percent Total biodegradation: 0.70 percent Total sludge adsorption: 79.94 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 0.00496 3.72 1000 Water 5.92 1.44e+003 1000 Soil 71.6 2.88e+003 1000 Sediment 22.4 1.3e+004 0 Persistence Time: 3.49e+003 hr
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