Try beta.chemspider
3-Phenyl-2,1-benzoxazole-5-carboxylic acid
c1ccc(cc1)c2c3cc(ccc3no2)C(=O)O
InChI=1S/C14H9NO3/c16-14(17)10-6-7-12-11(8-10)13(18-15-12)9-4-2-1-3-5-9/h1-8H,(H,16,17)
GEBDBXYYQHUKAU-UHFFFAOYSA-N
CSID:559432, http://www.chemspider.com/Chemical-Structure.559432.html (accessed 07:11, Apr 24, 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) = 3.36 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 423.35 (Adapted Stein & Brown method) Melting Pt (deg C): 176.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.04E-008 (Modified Grain method) Subcooled liquid VP: 2.24E-006 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): 36.34 log Kow used: 3.36 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 15.539 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.56E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.232E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.36 (KowWin est) Log Kaw used: -9.456 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.816 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9386 Biowin2 (Non-Linear Model) : 0.9788 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7804 (weeks ) Biowin4 (Primary Survey Model) : 3.5152 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4431 Biowin6 (MITI Non-Linear Model): 0.2740 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5564 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): 0.000299 Pa (2.24E-006 mm Hg) Log Koa (Koawin est ): 12.816 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.01 Octanol/air (Koa) model: 1.61 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.266 Mackay model : 0.446 Octanol/air (Koa) model: 0.992 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 7.0940 E-12 cm3/molecule-sec Half-Life = 1.508 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 18.093 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.356 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3364 Log Koc: 3.527 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: 3.36 (estimated) Volatilization from Water: Henry LC: 8.56E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.058E+008 hours (4.408E+006 days) Half-Life from Model Lake : 1.154E+009 hours (4.809E+007 days) Removal In Wastewater Treatment: Total removal: 10.22 percent Total biodegradation: 0.16 percent Total sludge adsorption: 10.06 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 0.000221 36.2 1000 Water 16.3 360 1000 Soil 83.2 720 1000 Sediment 0.546 3.24e+003 0 Persistence Time: 782 hr
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