Try beta.chemspider
4-[3-(4-Bromophenyl)-1,2,4-oxadiazol-5-yl]phenol
c1cc(ccc1c2nc(no2)c3ccc(cc3)Br)O
InChI=1S/C14H9BrN2O2/c15-11-5-1-9(2-6-11)13-16-14(19-17-13)10-3-7-12(18)8-4-10/h1-8,18H
GCPKIGQJCIJKJP-UHFFFAOYSA-N
CSID:21259787, http://www.chemspider.com/Chemical-Structure.21259787.html (accessed 05:53, Jun 1, 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) = 3.66 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 439.23 (Adapted Stein & Brown method) Melting Pt (deg C): 184.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.46E-009 (Modified Grain method) Subcooled liquid VP: 1.59E-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): 27.72 log Kow used: 3.66 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 216.4 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.74E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.209E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.66 (KowWin est) Log Kaw used: -9.630 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.290 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6020 Biowin2 (Non-Linear Model) : 0.0941 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4187 (weeks-months) Biowin4 (Primary Survey Model) : 3.2764 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0654 Biowin6 (MITI Non-Linear Model): 0.0246 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1534 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): 2.12E-005 Pa (1.59E-007 mm Hg) Log Koa (Koawin est ): 13.290 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.142 Octanol/air (Koa) model: 4.79 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.836 Mackay model : 0.919 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 28.9198 E-12 cm3/molecule-sec Half-Life = 0.370 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.438 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.878 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.64E+004 Log Koc: 4.561 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 = 2.118 (BCF = 131.3) log Kow used: 3.66 (estimated) Volatilization from Water: Henry LC: 5.74E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.816E+008 hours (7.569E+006 days) Half-Life from Model Lake : 1.982E+009 hours (8.257E+007 days) Removal In Wastewater Treatment: Total removal: 17.21 percent Total biodegradation: 0.22 percent Total sludge adsorption: 17.00 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 0.000334 8.88 1000 Water 11.4 900 1000 Soil 87.4 1.8e+003 1000 Sediment 1.2 8.1e+003 0 Persistence Time: 1.85e+003 hr
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