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Furo[4,3,2-de]chromene-2-carbaldehyde
O=Cc3oc2cccc1O\C=C/c3c12
InChI=1S/C11H6O3/c12-6-10-7-4-5-13-8-2-1-3-9(14-10)11(7)8/h1-6H
HFDBBZICVQBXPC-UHFFFAOYSA-N
CSID:10490578, http://www.chemspider.com/Chemical-Structure.10490578.html (accessed 13:03, Apr 25, 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) = 2.31 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 321.39 (Adapted Stein & Brown method) Melting Pt (deg C): 95.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000131 (Modified Grain method) Subcooled liquid VP: 0.000622 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): 42.53 log Kow used: 2.31 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 200.23 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.05E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.545E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.31 (KowWin est) Log Kaw used: -5.367 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.677 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0755 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7520 (weeks ) Biowin4 (Primary Survey Model) : 3.8529 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8019 Biowin6 (MITI Non-Linear Model): 0.8368 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7033 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): 0.0829 Pa (0.000622 mm Hg) Log Koa (Koawin est ): 7.677 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.62E-005 Octanol/air (Koa) model: 1.17E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0013 Mackay model : 0.00289 Octanol/air (Koa) model: 0.000933 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 117.5449 E-12 cm3/molecule-sec Half-Life = 0.091 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.092 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 10.500000 E-17 cm3/molecule-sec Half-Life = 0.109 Days (at 7E11 mol/cm3) Half-Life = 2.619 Hrs Fraction sorbed to airborne particulates (phi): 0.0021 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 280.7 Log Koc: 2.448 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 = 1.078 (BCF = 11.97) log Kow used: 2.31 (estimated) Volatilization from Water: Henry LC: 1.05E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7610 hours (317.1 days) Half-Life from Model Lake : 8.313E+004 hours (3464 days) Removal In Wastewater Treatment: Total removal: 2.66 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.56 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.123 1.19 1000 Water 28.3 360 1000 Soil 71.4 720 1000 Sediment 0.148 3.24e+003 0 Persistence Time: 446 hr
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