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2-(5-Bromo-2-furyl)-5-[(4-nitrophenoxy)methyl]-1,3,4-oxadiazole
c1cc(ccc1[N+](=O)[O-])OCc2nnc(o2)c3ccc(o3)Br
InChI=1S/C13H8BrN3O5/c14-11-6-5-10(21-11)13-16-15-12(22-13)7-20-9-3-1-8(2-4-9)17(18)19/h1-6H,7H2
XJLDXTVCKVKJOJ-UHFFFAOYSA-N
CSID:11149080, http://www.chemspider.com/Chemical-Structure.11149080.html (accessed 23:04, Jul 5, 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) = 0.36 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 635.04 (Adapted Stein & Brown method) Melting Pt (deg C): 275.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.96E-017 (Modified Grain method) Subcooled liquid VP: 1.14E-014 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): 2389 log Kow used: 0.36 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 61.048 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.56E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.963E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.36 (KowWin est) Log Kaw used: -19.729 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.089 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5943 Biowin2 (Non-Linear Model) : 0.1632 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1937 (months ) Biowin4 (Primary Survey Model) : 3.2417 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0337 Biowin6 (MITI Non-Linear Model): 0.0122 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0035 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): 1.52E-012 Pa (1.14E-014 mm Hg) Log Koa (Koawin est ): 20.089 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.97E+006 Octanol/air (Koa) model: 3.01E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 34.4607 E-12 cm3/molecule-sec Half-Life = 0.310 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.725 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7622 Log Koc: 3.882 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 = 0.500 (BCF = 3.162) log Kow used: 0.36 (estimated) Volatilization from Water: Henry LC: 4.56E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.46E+018 hours (1.025E+017 days) Half-Life from Model Lake : 2.684E+019 hours (1.118E+018 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 7.91e-007 7.45 1000 Water 47.9 1.44e+003 1000 Soil 52 2.88e+003 1000 Sediment 0.0952 1.3e+004 0 Persistence Time: 1.2e+003 hr
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