Try beta.chemspider
1-(4-{[5-(4-Chlorophenyl)-1,3,4-oxadiazol-2-yl]methoxy}phenyl)-1H-tetrazole
Clc4ccc(c1nnc(o1)COc3ccc(n2nnnc2)cc3)cc4
InChI=1S/C16H11ClN6O2/c17-12-3-1-11(2-4-12)16-20-19-15(25-16)9-24-14-7-5-13(6-8-14)23-10-18-21-22-23/h1-8,10H,9H2
BPWHEVXFJLWESW-UHFFFAOYSA-N
CSID:6009519, http://www.chemspider.com/Chemical-Structure.6009519.html (accessed 05:03, 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) = 1.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 526.52 (Adapted Stein & Brown method) Melting Pt (deg C): 224.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.19E-011 (Modified Grain method) Subcooled liquid VP: 5.82E-009 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): 433 log Kow used: 1.32 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 172.01 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.21E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.517E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.32 (KowWin est) Log Kaw used: -13.882 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.202 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5281 Biowin2 (Non-Linear Model) : 0.1423 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1505 (months ) Biowin4 (Primary Survey Model) : 3.2477 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1236 Biowin6 (MITI Non-Linear Model): 0.0035 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2544 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): 7.76E-007 Pa (5.82E-009 mm Hg) Log Koa (Koawin est ): 15.202 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.87 Octanol/air (Koa) model: 391 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.993 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 26.1488 E-12 cm3/molecule-sec Half-Life = 0.409 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.909 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.489E+005 Log Koc: 5.543 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 = 0.316 (BCF = 2.07) log Kow used: 1.32 (estimated) Volatilization from Water: Henry LC: 3.21E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.435E+012 hours (1.431E+011 days) Half-Life from Model Lake : 3.748E+013 hours (1.562E+012 days) Removal In Wastewater Treatment: Total removal: 1.93 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.84 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 7.11e-007 9.82 1000 Water 38.3 1.44e+003 1000 Soil 61.6 2.88e+003 1000 Sediment 0.0901 1.3e+004 0 Persistence Time: 1.4e+003 hr
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