Try beta.chemspider
- Charge
1-Oxo-3-phenyl-1,3-dihydro-2-benzofuran-5-carboxylate
c1ccc(cc1)C2c3cc(ccc3C(=O)O2)C(=O)[O-]
InChI=1S/C15H10O4/c16-14(17)10-6-7-11-12(8-10)13(19-15(11)18)9-4-2-1-3-5-9/h1-8,13H,(H,16,17)/p-1
LDNVHPNRWHQLFG-UHFFFAOYSA-M
CSID:3436082, http://www.chemspider.com/Chemical-Structure.3436082.html (accessed 11:16, Jun 10, 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) = 2.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 447.17 (Adapted Stein & Brown method) Melting Pt (deg C): 176.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.56E-008 (Modified Grain method) Subcooled liquid VP: 5.78E-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): 279.2 log Kow used: 2.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10.879 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.07E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.869E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.23 (KowWin est) Log Kaw used: -9.072 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.302 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1056 Biowin2 (Non-Linear Model) : 0.9995 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8874 (weeks ) Biowin4 (Primary Survey Model) : 3.7225 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7325 Biowin6 (MITI Non-Linear Model): 0.7859 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7613 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): 7.71E-005 Pa (5.78E-007 mm Hg) Log Koa (Koawin est ): 11.302 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0389 Octanol/air (Koa) model: 0.0492 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.584 Mackay model : 0.757 Octanol/air (Koa) model: 0.797 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 8.2829 E-12 cm3/molecule-sec Half-Life = 1.291 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 15.496 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.671 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 273.1 Log Koc: 2.436 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: 2.23 (estimated) Volatilization from Water: Henry LC: 2.07E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.51E+007 hours (1.879E+006 days) Half-Life from Model Lake : 4.92E+008 hours (2.05E+007 days) Removal In Wastewater Treatment: Total removal: 2.52 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.42 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 0.00109 31 1000 Water 20.6 360 1000 Soil 79.4 720 1000 Sediment 0.096 3.24e+003 0 Persistence Time: 732 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight