3-(3,6-Dihydroxy-9H-xanthen-9-yl)propanoic acid
c1cc2c(cc1O)Oc3cc(ccc3C2CCC(=O)O)O
InChI=1S/C16H14O5/c17-9-1-3-12-11(5-6-16(19)20)13-4-2-10(18)8-15(13)21-14(12)7-9/h1-4,7-8,11,17-18H,5-6H2,(H,19,20)
PFQGLFBMMPZYEU-UHFFFAOYSA-N
CSID:395767, http://www.chemspider.com/Chemical-Structure.395767.html (accessed 11:10, Mar 29, 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) = 3.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 473.21 (Adapted Stein & Brown method) Melting Pt (deg C): 200.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5E-011 (Modified Grain method) Subcooled liquid VP: 3.52E-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): 18.95 log Kow used: 3.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 235.19 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.76E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.939E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.23 (KowWin est) Log Kaw used: -15.559 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.789 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1021 Biowin2 (Non-Linear Model) : 0.9856 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9109 (weeks ) Biowin4 (Primary Survey Model) : 3.9082 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5037 Biowin6 (MITI Non-Linear Model): 0.3863 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7604 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 4.69E-007 Pa (3.52E-009 mm Hg) Log Koa (Koawin est ): 18.789 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.39 Octanol/air (Koa) model: 1.51E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 205.4609 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.625 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 : 1.628E+004 Log Koc: 4.212 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: 3.23 (estimated) Volatilization from Water: Henry LC: 6.76E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.465E+014 hours (6.106E+012 days) Half-Life from Model Lake : 1.599E+015 hours (6.661E+013 days) Removal In Wastewater Treatment: Total removal: 8.20 percent Total biodegradation: 0.14 percent Total sludge adsorption: 8.05 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 3.96e-008 1.25 1000 Water 16.5 360 1000 Soil 83.1 720 1000 Sediment 0.427 3.24e+003 0 Persistence Time: 780 hr
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