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4-Chloro-2-oxo-2H-chromene-3-carbaldehyde
c1ccc2c(c1)c(c(c(=O)o2)C=O)Cl
InChI=1S/C10H5ClO3/c11-9-6-3-1-2-4-8(6)14-10(13)7(9)5-12/h1-5H
CLLLQUGVEQADNN-UHFFFAOYSA-N
CSID:644614, http://www.chemspider.com/Chemical-Structure.644614.html (accessed 12:30, May 9, 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) = 1.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 354.56 (Adapted Stein & Brown method) Melting Pt (deg C): 106.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.62E-005 (Modified Grain method) Subcooled liquid VP: 0.000103 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): 4886 log Kow used: 1.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3245.7 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Aldehydes Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.90E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.100E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.06 (KowWin est) Log Kaw used: -6.926 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.986 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9957 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7275 (weeks-months) Biowin4 (Primary Survey Model) : 3.8718 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8806 Biowin6 (MITI Non-Linear Model): 0.8227 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7341 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.0137 Pa (0.000103 mm Hg) Log Koa (Koawin est ): 7.986 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000218 Octanol/air (Koa) model: 2.38E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00783 Mackay model : 0.0172 Octanol/air (Koa) model: 0.0019 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 26.8536 E-12 cm3/molecule-sec Half-Life = 0.398 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.780 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 3.603600 E-17 cm3/molecule-sec Half-Life = 0.318 Days (at 7E11 mol/cm3) Half-Life = 7.632 Hrs Fraction sorbed to airborne particulates (phi): 0.0125 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 30.16 Log Koc: 1.479 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 = 0.118 (BCF = 1.314) log Kow used: 1.06 (estimated) Volatilization from Water: Henry LC: 2.9E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.916E+005 hours (1.215E+004 days) Half-Life from Model Lake : 3.181E+006 hours (1.325E+005 days) Removal In Wastewater Treatment: Total removal: 1.89 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.80 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 0.0335 4.24 1000 Water 40.8 900 1000 Soil 59.1 1.8e+003 1000 Sediment 0.0872 8.1e+003 0 Persistence Time: 993 hr
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