Try beta.chemspider
{4-[(1,3-Dioxo-1,3-dihydro-2H-inden-2-ylidene)methyl]phenoxy}acetic acid
c1ccc2c(c1)C(=O)C(=Cc3ccc(cc3)OCC(=O)O)C2=O
InChI=1S/C18H12O5/c19-16(20)10-23-12-7-5-11(6-8-12)9-15-17(21)13-3-1-2-4-14(13)18(15)22/h1-9H,10H2,(H,19,20)
AMZAIPJCFMJTPM-UHFFFAOYSA-N
CSID:705688, http://www.chemspider.com/Chemical-Structure.705688.html (accessed 08:57, 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) = 2.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 495.51 (Adapted Stein & Brown method) Melting Pt (deg C): 210.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.82E-010 (Modified Grain method) Subcooled liquid VP: 3.57E-008 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): 119.8 log Kow used: 2.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 15.73 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.75E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.293E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.76 (KowWin est) Log Kaw used: -13.949 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.709 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8190 Biowin2 (Non-Linear Model) : 0.6494 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7794 (weeks ) Biowin4 (Primary Survey Model) : 3.8212 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5282 Biowin6 (MITI Non-Linear Model): 0.3034 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3939 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): 4.76E-006 Pa (3.57E-008 mm Hg) Log Koa (Koawin est ): 16.709 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.63 Octanol/air (Koa) model: 1.26E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.958 Mackay model : 0.981 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 36.4047 E-12 cm3/molecule-sec Half-Life = 0.294 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.526 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs Fraction sorbed to airborne particulates (phi): 0.969 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 41.09 Log Koc: 1.614 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: 2.76 (estimated) Volatilization from Water: Henry LC: 2.75E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.738E+012 hours (1.558E+011 days) Half-Life from Model Lake : 4.078E+013 hours (1.699E+012 days) Removal In Wastewater Treatment: Total removal: 4.10 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.99 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 1.74e-007 4.58 1000 Water 17.5 360 1000 Soil 82.3 720 1000 Sediment 0.189 3.24e+003 0 Persistence Time: 766 hr
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