Try beta.chemspider
[(1-Hydroxy-5-methoxy-9-oxo-9H-xanthen-3-yl)oxy]acetic acid
COc1cccc2c1oc3cc(cc(c3c2=O)O)OCC(=O)O
InChI=1S/C16H12O7/c1-21-11-4-2-3-9-15(20)14-10(17)5-8(22-7-13(18)19)6-12(14)23-16(9)11/h2-6,17H,7H2,1H3,(H,18,19)
OMEIZLQZJMYPKW-UHFFFAOYSA-N
CSID:4851180, http://www.chemspider.com/Chemical-Structure.4851180.html (accessed 07:36, Apr 25, 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) = 3.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 498.57 (Adapted Stein & Brown method) Melting Pt (deg C): 211.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.02E-011 (Modified Grain method) Subcooled liquid VP: 3.9E-009 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): 6.636 log Kow used: 3.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 122.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.65E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.521E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.56 (KowWin est) Log Kaw used: -12.721 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.281 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1880 Biowin2 (Non-Linear Model) : 0.9983 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7244 (weeks-months) Biowin4 (Primary Survey Model) : 4.0258 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8110 Biowin6 (MITI Non-Linear Model): 0.7046 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7150 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): 5.2E-007 Pa (3.9E-009 mm Hg) Log Koa (Koawin est ): 16.281 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.77 Octanol/air (Koa) model: 4.69E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 205.7626 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.624 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 155.3 Log Koc: 2.191 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: 3.56 (estimated) Volatilization from Water: Henry LC: 4.65E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.239E+011 hours (9.33E+009 days) Half-Life from Model Lake : 2.443E+012 hours (1.018E+011 days) Removal In Wastewater Treatment: Total removal: 14.47 percent Total biodegradation: 0.20 percent Total sludge adsorption: 14.27 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 1.09e-005 1.25 1000 Water 11.5 900 1000 Soil 87.5 1.8e+003 1000 Sediment 0.962 8.1e+003 0 Persistence Time: 1.85e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight