Try beta.chemspider
2-(2,3-Dihydro-1,4-benzodioxin-6-ylcarbonyl)-1-benzofuran-5-carbaldehyde
c1cc2c(cc1C=O)cc(o2)C(=O)c3ccc4c(c3)OCCO4
InChI=1S/C18H12O5/c19-10-11-1-3-14-13(7-11)9-17(23-14)18(20)12-2-4-15-16(8-12)22-6-5-21-15/h1-4,7-10H,5-6H2
HEANFJLYEVTABF-UHFFFAOYSA-N
CSID:2073759, http://www.chemspider.com/Chemical-Structure.2073759.html (accessed 13:15, May 11, 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) = 3.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 455.75 (Adapted Stein & Brown method) Melting Pt (deg C): 191.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.32E-009 (Modified Grain method) Subcooled liquid VP: 3.54E-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): 19.85 log Kow used: 3.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 26.803 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.28E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.292E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.21 (KowWin est) Log Kaw used: -10.526 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.736 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1561 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4015 (weeks-months) Biowin4 (Primary Survey Model) : 3.7316 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8115 Biowin6 (MITI Non-Linear Model): 0.7617 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0148 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): 4.72E-005 Pa (3.54E-007 mm Hg) Log Koa (Koawin est ): 13.736 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0636 Octanol/air (Koa) model: 13.4 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.697 Mackay model : 0.836 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 57.2998 E-12 cm3/molecule-sec Half-Life = 0.187 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.240 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.766 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 735.9 Log Koc: 2.867 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 = 0.933 (BCF = 8.571) log Kow used: 3.21 (estimated) Volatilization from Water: Henry LC: 7.28E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.412E+009 hours (5.884E+007 days) Half-Life from Model Lake : 1.54E+010 hours (6.419E+008 days) Removal In Wastewater Treatment: Total removal: 7.93 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.79 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 2.31e-005 4.48 1000 Water 12.2 900 1000 Soil 87.4 1.8e+003 1000 Sediment 0.447 8.1e+003 0 Persistence Time: 1.81e+003 hr
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