Try beta.chemspider
3-(3-Chloro-4,5-dimethoxyphenyl)-5-(chloromethyl)-1,2,4-oxadiazole
COc1cc(cc(c1OC)Cl)c2nc(on2)CCl
InChI=1S/C11H10Cl2N2O3/c1-16-8-4-6(3-7(13)10(8)17-2)11-14-9(5-12)18-15-11/h3-4H,5H2,1-2H3
GSKBQRMMSODBPX-UHFFFAOYSA-N
CSID:11864216, http://www.chemspider.com/Chemical-Structure.11864216.html (accessed 18:53, Jul 6, 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) = 2.58 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 384.14 (Adapted Stein & Brown method) Melting Pt (deg C): 152.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.01E-006 (Modified Grain method) Subcooled liquid VP: 2.01E-005 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): 89.42 log Kow used: 2.58 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 45.707 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.82E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.297E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.58 (KowWin est) Log Kaw used: -7.128 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.708 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5799 Biowin2 (Non-Linear Model) : 0.3850 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0642 (months ) Biowin4 (Primary Survey Model) : 3.3189 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2113 Biowin6 (MITI Non-Linear Model): 0.0202 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4178 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): 0.00268 Pa (2.01E-005 mm Hg) Log Koa (Koawin est ): 9.708 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00112 Octanol/air (Koa) model: 0.00125 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0389 Mackay model : 0.0822 Octanol/air (Koa) model: 0.0911 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 28.7462 E-12 cm3/molecule-sec Half-Life = 0.372 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.465 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0605 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 983 Log Koc: 2.993 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 = 1.284 (BCF = 19.25) log Kow used: 2.58 (estimated) Volatilization from Water: Henry LC: 1.82E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.47E+005 hours (2.279E+004 days) Half-Life from Model Lake : 5.967E+006 hours (2.486E+005 days) Removal In Wastewater Treatment: Total removal: 3.35 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.24 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 0.0103 8.93 1000 Water 14 1.44e+003 1000 Soil 85.9 2.88e+003 1000 Sediment 0.14 1.3e+004 0 Persistence Time: 2.36e+003 hr
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