Try beta.chemspider
6-Isopropoxy-9-oxo-9H-xanthene-2-carboxylic acid
CC(C)Oc1ccc2c(c1)oc3ccc(cc3c2=O)C(=O)O
InChI=1S/C17H14O5/c1-9(2)21-11-4-5-12-15(8-11)22-14-6-3-10(17(19)20)7-13(14)16(12)18/h3-9H,1-2H3,(H,19,20)
AQFFXPQJLZFABJ-UHFFFAOYSA-N
CSID:106690, http://www.chemspider.com/Chemical-Structure.106690.html (accessed 08:49, Jun 5, 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) = 4.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 456.29 (Adapted Stein & Brown method) Melting Pt (deg C): 192.18 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.04E-009 (Modified Grain method) Subcooled liquid VP: 3.43E-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): 0.09189 log Kow used: 4.71 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.094558 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 : 4.05E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.580E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.71 (KowWin est) Log Kaw used: -10.781 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.491 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0530 Biowin2 (Non-Linear Model) : 0.9947 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4891 (weeks-months) Biowin4 (Primary Survey Model) : 3.5571 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7093 Biowin6 (MITI Non-Linear Model): 0.6220 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1682 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): 4.57E-005 Pa (3.43E-007 mm Hg) Log Koa (Koawin est ): 15.491 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0656 Octanol/air (Koa) model: 760 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.703 Mackay model : 0.84 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 63.8169 E-12 cm3/molecule-sec Half-Life = 0.168 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.011 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.772 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 346.1 Log Koc: 2.539 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: 4.71 (estimated) Volatilization from Water: Henry LC: 4.05E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.497E+009 hours (1.04E+008 days) Half-Life from Model Lake : 2.724E+010 hours (1.135E+009 days) Removal In Wastewater Treatment: Total removal: 66.44 percent Total biodegradation: 0.60 percent Total sludge adsorption: 65.84 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 1.15e-005 4.02 1000 Water 9.36 900 1000 Soil 79.3 1.8e+003 1000 Sediment 11.3 8.1e+003 0 Persistence Time: 2.07e+003 hr
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