5-(4-Morpholinylmethyl)-1,2-oxazole-3-carboxylic acid
C1COCCN1CC2=CC(=NO2)C(=O)O
InChI=1S/C9H12N2O4/c12-9(13)8-5-7(15-10-8)6-11-1-3-14-4-2-11/h5H,1-4,6H2,(H,12,13)
ROIUGCXWMFLXPQ-UHFFFAOYSA-N
CSID:5485169, http://www.chemspider.com/Chemical-Structure.5485169.html (accessed 15:29, Apr 19, 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) = -0.89 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 349.06 (Adapted Stein & Brown method) Melting Pt (deg C): 137.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.01E-005 (Modified Grain method) Subcooled liquid VP: 0.000139 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): 2.193e+005 log Kow used: -0.89 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.28E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.286E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.89 (KowWin est) Log Kaw used: -12.757 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.867 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2708 Biowin2 (Non-Linear Model) : 0.0379 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5546 (weeks-months) Biowin4 (Primary Survey Model) : 3.2516 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4059 Biowin6 (MITI Non-Linear Model): 0.2385 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8133 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): 0.0185 Pa (0.000139 mm Hg) Log Koa (Koawin est ): 11.867 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000162 Octanol/air (Koa) model: 0.181 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00581 Mackay model : 0.0128 Octanol/air (Koa) model: 0.935 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 156.1940 E-12 cm3/molecule-sec Half-Life = 0.068 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.822 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0093 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 12.37 Log Koc: 1.092 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: -0.89 (estimated) Volatilization from Water: Henry LC: 4.28E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.993E+011 hours (8.303E+009 days) Half-Life from Model Lake : 2.174E+012 hours (9.058E+010 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 6.04e-008 1.64 1000 Water 46.4 900 1000 Soil 53.5 1.8e+003 1000 Sediment 0.0891 8.1e+003 0 Persistence Time: 974 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight