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Benzyl 2-oxo-2H-chromene-3-carboxylate
c1ccc(cc1)COC(=O)c2cc3ccccc3oc2=O
InChI=1S/C17H12O4/c18-16(20-11-12-6-2-1-3-7-12)14-10-13-8-4-5-9-15(13)21-17(14)19/h1-10H,11H2
TWXSEJRQEDMZKQ-UHFFFAOYSA-N
CSID:489176, http://www.chemspider.com/Chemical-Structure.489176.html (accessed 06:12, May 4, 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) = 2.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 430.67 (Adapted Stein & Brown method) Melting Pt (deg C): 157.60 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.49E-008 (Modified Grain method) Subcooled liquid VP: 1.48E-006 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): 62.67 log Kow used: 2.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.6986 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.40E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.819E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.82 (KowWin est) Log Kaw used: -7.464 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.284 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0906 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8822 (weeks ) Biowin4 (Primary Survey Model) : 3.9062 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5902 Biowin6 (MITI Non-Linear Model): 0.5773 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4582 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): 0.000197 Pa (1.48E-006 mm Hg) Log Koa (Koawin est ): 10.284 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0152 Octanol/air (Koa) model: 0.00472 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.354 Mackay model : 0.549 Octanol/air (Koa) model: 0.274 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 18.8753 E-12 cm3/molecule-sec Half-Life = 0.567 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.800 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): 0.452 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2811 Log Koc: 3.449 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 = 1.469 (BCF = 29.47) log Kow used: 2.82 (estimated) Volatilization from Water: Henry LC: 8.4E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.167E+006 hours (4.862E+004 days) Half-Life from Model Lake : 1.273E+007 hours (5.304E+005 days) Removal In Wastewater Treatment: Total removal: 4.42 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.31 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 0.0239 6.67 1000 Water 17.7 360 1000 Soil 82.1 720 1000 Sediment 0.212 3.24e+003 0 Persistence Time: 749 hr
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