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2-Oxo-2H-chromene-4-carbaldehyde
O=C/C2=C/C(=O)Oc1ccccc12
InChI=1S/C10H6O3/c11-6-7-5-10(12)13-9-4-2-1-3-8(7)9/h1-6H
FCUOBLMMCCBYKO-UHFFFAOYSA-N
CSID:9172722, http://www.chemspider.com/Chemical-Structure.9172722.html (accessed 18:49, May 16, 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) = 1.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 337.94 (Adapted Stein & Brown method) Melting Pt (deg C): 87.61 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.37E-005 (Modified Grain method) Subcooled liquid VP: 0.000254 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): 2557 log Kow used: 1.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10462 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Aldehydes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.03E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.709E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.59 (KowWin est) Log Kaw used: -6.783 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.373 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1234 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9768 (weeks ) Biowin4 (Primary Survey Model) : 4.0221 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9882 Biowin6 (MITI Non-Linear Model): 0.9607 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6753 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): 0.0339 Pa (0.000254 mm Hg) Log Koa (Koawin est ): 8.373 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.86E-005 Octanol/air (Koa) model: 5.79E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00319 Mackay model : 0.00704 Octanol/air (Koa) model: 0.00461 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 29.1097 E-12 cm3/molecule-sec Half-Life = 0.367 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.409 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.336000 E-17 cm3/molecule-sec Half-Life = 3.411 Days (at 7E11 mol/cm3) Half-Life = 81.857 Hrs Fraction sorbed to airborne particulates (phi): 0.00511 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 29.45 Log Koc: 1.469 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 = 0.527 (BCF = 3.369) log Kow used: 1.59 (estimated) Volatilization from Water: Henry LC: 4.03E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.917E+005 hours (7989 days) Half-Life from Model Lake : 2.092E+006 hours (8.715E+004 days) Removal In Wastewater Treatment: Total removal: 2.00 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.91 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 0.076 7.96 1000 Water 28.7 360 1000 Soil 71.2 720 1000 Sediment 0.0718 3.24e+003 0 Persistence Time: 626 hr
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