Try beta.chemspider
2-[4-(2-Methoxyphenoxy)-3-nitrophenyl]-5-phenyl-1,3,4-oxadiazole
COc1ccccc1Oc2ccc(cc2[N+](=O)[O-])c3nnc(o3)c4ccccc4
InChI=1S/C21H15N3O5/c1-27-18-9-5-6-10-19(18)28-17-12-11-15(13-16(17)24(25)26)21-23-22-20(29-21)14-7-3-2-4-8-14/h2-13H,1H3
FABCSJOPQWUXBL-UHFFFAOYSA-N
CSID:959454, http://www.chemspider.com/Chemical-Structure.959454.html (accessed 01:50, 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) = 3.58 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 575.58 (Adapted Stein & Brown method) Melting Pt (deg C): 247.90 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.21E-012 (Modified Grain method) Subcooled liquid VP: 3.18E-010 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): 1.281 log Kow used: 3.58 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.081771 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.62E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.839E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.58 (KowWin est) Log Kaw used: -11.453 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.033 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6490 Biowin2 (Non-Linear Model) : 0.7802 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0749 (months ) Biowin4 (Primary Survey Model) : 3.3367 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1443 Biowin6 (MITI Non-Linear Model): 0.0009 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0285 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): 4.24E-008 Pa (3.18E-010 mm Hg) Log Koa (Koawin est ): 15.033 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 70.8 Octanol/air (Koa) model: 265 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 = 25.4567 E-12 cm3/molecule-sec Half-Life = 0.420 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.042 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 1.843E+005 Log Koc: 5.265 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 = 2.054 (BCF = 113.2) log Kow used: 3.58 (estimated) Volatilization from Water: Henry LC: 8.62E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.34E+010 hours (5.584E+008 days) Half-Life from Model Lake : 1.462E+011 hours (6.092E+009 days) Removal In Wastewater Treatment: Total removal: 14.98 percent Total biodegradation: 0.20 percent Total sludge adsorption: 14.78 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 0.0019 10.1 1000 Water 9.1 1.44e+003 1000 Soil 89.9 2.88e+003 1000 Sediment 0.959 1.3e+004 0 Persistence Time: 2.83e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight