3-(4,5-Diphenyl-1,3-oxazol-2-yl)propanoic acid
c1ccc(cc1)c2c(oc(n2)CCC(=O)O)c3ccccc3
InChI=1S/C18H15NO3/c20-16(21)12-11-15-19-17(13-7-3-1-4-8-13)18(22-15)14-9-5-2-6-10-14/h1-10H,11-12H2,(H,20,21)
OFPXSFXSNFPTHF-UHFFFAOYSA-N
CSID:4453, http://www.chemspider.com/Chemical-Structure.4453.html (accessed 02:39, Apr 20, 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) = 4.04 Log Kow (Exper. database match) = 4.19 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 473.90 (Adapted Stein & Brown method) Melting Pt (deg C): 200.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.76E-009 (Modified Grain method) Subcooled liquid VP: 1.25E-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): 8.804 log Kow used: 4.19 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.5516 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 : 4.52E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.715E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.19 (exp database) Log Kaw used: -10.733 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.923 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9914 Biowin2 (Non-Linear Model) : 0.9750 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8847 (weeks ) Biowin4 (Primary Survey Model) : 3.7514 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0966 Biowin6 (MITI Non-Linear Model): 0.0355 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4091 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): 1.67E-005 Pa (1.25E-007 mm Hg) Log Koa (Koawin est ): 14.923 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.18 Octanol/air (Koa) model: 206 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.867 Mackay model : 0.935 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 18.4051 E-12 cm3/molecule-sec Half-Life = 0.581 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.974 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.901 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.814E+004 Log Koc: 4.581 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: 4.19 (expkow database) Volatilization from Water: Henry LC: 4.52E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.218E+009 hours (9.243E+007 days) Half-Life from Model Lake : 2.42E+010 hours (1.008E+009 days) Removal In Wastewater Treatment: Total removal: 39.41 percent Total biodegradation: 0.39 percent Total sludge adsorption: 39.02 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 7.98e-005 13.9 1000 Water 15.4 360 1000 Soil 81.6 720 1000 Sediment 2.97 3.24e+003 0 Persistence Time: 805 hr
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