Try beta.chemspider
3-{5-[(4-Bromo-2,3,5-trimethylphenoxy)methyl]-1,2,4-oxadiazol-3-yl}pyridine
Cc1cc(c(c(c1Br)C)C)OCc2nc(no2)c3cccnc3
InChI=1S/C17H16BrN3O2/c1-10-7-14(11(2)12(3)16(10)18)22-9-15-20-17(21-23-15)13-5-4-6-19-8-13/h4-8H,9H2,1-3H3
DKXATRSAAHZFBV-UHFFFAOYSA-N
CSID:2264816, http://www.chemspider.com/Chemical-Structure.2264816.html (accessed 14:52, Apr 28, 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) = 4.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 454.20 (Adapted Stein & Brown method) Melting Pt (deg C): 191.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.98E-009 (Modified Grain method) Subcooled liquid VP: 3.86E-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): 0.5018 log Kow used: 4.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 19.94 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.03E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.850E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.62 (KowWin est) Log Kaw used: -9.608 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.228 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6004 Biowin2 (Non-Linear Model) : 0.1622 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7393 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0071 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0371 Biowin6 (MITI Non-Linear Model): 0.0108 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0554 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): 5.15E-005 Pa (3.86E-007 mm Hg) Log Koa (Koawin est ): 14.228 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0583 Octanol/air (Koa) model: 41.5 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.678 Mackay model : 0.823 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 62.2402 E-12 cm3/molecule-sec Half-Life = 0.172 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.062 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.751 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.858E+004 Log Koc: 4.895 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 = 2.856 (BCF = 718.1) log Kow used: 4.62 (estimated) Volatilization from Water: Henry LC: 6.03E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.878E+008 hours (7.826E+006 days) Half-Life from Model Lake : 2.049E+009 hours (8.538E+007 days) Removal In Wastewater Treatment: Total removal: 62.16 percent Total biodegradation: 0.57 percent Total sludge adsorption: 61.60 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 3.69e-005 4.13 1000 Water 3.44 4.32e+003 1000 Soil 89.6 8.64e+003 1000 Sediment 6.99 3.89e+004 0 Persistence Time: 8.73e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight