Try beta.chemspider
[(6-Oxo-7,8,9,10-tetrahydro-6H-benzo[c]chromen-3-yl)oxy](phenyl)acetic acid
c1ccc(cc1)C(C(=O)O)Oc2ccc3c(c2)oc(=O)c4c3CCCC4
InChI=1S/C21H18O5/c22-20(23)19(13-6-2-1-3-7-13)25-14-10-11-16-15-8-4-5-9-17(15)21(24)26-18(16)12-14/h1-3,6-7,10-12,19H,4-5,8-9H2,(H,22,23)
LGGPJVGPOUSKLY-UHFFFAOYSA-N
CSID:2168712, http://www.chemspider.com/Chemical-Structure.2168712.html (accessed 01:30, May 3, 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) = 4.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 532.21 (Adapted Stein & Brown method) Melting Pt (deg C): 227.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.78E-011 (Modified Grain method) Subcooled liquid VP: 4.16E-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): 4.781 log Kow used: 4.10 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.0915 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.33E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.681E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.10 (KowWin est) Log Kaw used: -9.866 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.966 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0876 Biowin2 (Non-Linear Model) : 0.9989 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8936 (weeks ) Biowin4 (Primary Survey Model) : 4.0388 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5248 Biowin6 (MITI Non-Linear Model): 0.3738 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3805 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): 5.55E-007 Pa (4.16E-009 mm Hg) Log Koa (Koawin est ): 13.966 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.41 Octanol/air (Koa) model: 22.7 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 149.9958 E-12 cm3/molecule-sec Half-Life = 0.071 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.856 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1064.699951 E-17 cm3/molecule-sec Half-Life = 0.001 Days (at 7E11 mol/cm3) Half-Life = 1.550 Min Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2878 Log Koc: 3.459 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: 4.10 (estimated) Volatilization from Water: Henry LC: 3.33E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.291E+008 hours (1.371E+007 days) Half-Life from Model Lake : 3.59E+009 hours (1.496E+008 days) Removal In Wastewater Treatment: Total removal: 34.83 percent Total biodegradation: 0.36 percent Total sludge adsorption: 34.47 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 0.00225 0.0254 1000 Water 22.7 360 1000 Soil 73.7 720 1000 Sediment 3.59 3.24e+003 0 Persistence Time: 502 hr
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