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2-Oxo-2H-benzo[h]chromene-3-carboxylate
[O-]C(=O)C\1=C\c3c(OC/1=O)c2ccccc2cc3
InChI=1S/C14H8O4/c15-13(16)11-7-9-6-5-8-3-1-2-4-10(8)12(9)18-14(11)17/h1-7H,(H,15,16)/p-1
HCZYKDRIXYWMQG-UHFFFAOYSA-M
CSID:5321250, http://www.chemspider.com/Chemical-Structure.5321250.html (accessed 10:18, May 13, 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
No predicted properties have been calculated for this compound.
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 450.47 (Adapted Stein & Brown method) Melting Pt (deg C): 179.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.18E-008 (Modified Grain method) Subcooled liquid VP: 4.78E-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): 1304 log Kow used: 2.00 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 58.345 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.17E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.860E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.00 (KowWin est) Log Kaw used: -9.887 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.887 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8801 Biowin2 (Non-Linear Model) : 0.9869 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1731 (weeks ) Biowin4 (Primary Survey Model) : 4.1157 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5779 Biowin6 (MITI Non-Linear Model): 0.4803 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5486 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): 6.37E-005 Pa (4.78E-007 mm Hg) Log Koa (Koawin est ): 11.887 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0471 Octanol/air (Koa) model: 0.189 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.63 Mackay model : 0.79 Octanol/air (Koa) model: 0.938 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 28.8400 E-12 cm3/molecule-sec Half-Life = 0.371 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.450 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): 0.71 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 148.1 Log Koc: 2.171 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: 2.00 (estimated) Volatilization from Water: Henry LC: 3.17E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.863E+008 hours (1.193E+007 days) Half-Life from Model Lake : 3.123E+009 hours (1.301E+008 days) Removal In Wastewater Treatment: Total removal: 2.25 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.15 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 0.000198 5.3 1000 Water 22.8 360 1000 Soil 77.1 720 1000 Sediment 0.0805 3.24e+003 0 Persistence Time: 709 hr
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