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Methyl 5-{[(1-formyl-2-naphthyl)oxy]methyl}-2-furoate
COC(=O)c1ccc(o1)COc2ccc3ccccc3c2C=O
InChI=1S/C18H14O5/c1-21-18(20)17-9-7-13(23-17)11-22-16-8-6-12-4-2-3-5-14(12)15(16)10-19/h2-10H,11H2,1H3
GFDYAVWTSYEKEB-UHFFFAOYSA-N
CSID:2871008, http://www.chemspider.com/Chemical-Structure.2871008.html (accessed 23:21, Apr 28, 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) = 3.63 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 435.45 (Adapted Stein & Brown method) Melting Pt (deg C): 168.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.75E-008 (Modified Grain method) Subcooled liquid VP: 1.13E-006 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): 8.451 log Kow used: 3.63 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.51 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.03E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.812E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.63 (KowWin est) Log Kaw used: -8.783 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.413 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1905 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6178 (weeks-months) Biowin4 (Primary Survey Model) : 3.9028 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7498 Biowin6 (MITI Non-Linear Model): 0.7183 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4582 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): 0.000151 Pa (1.13E-006 mm Hg) Log Koa (Koawin est ): 12.413 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0199 Octanol/air (Koa) model: 0.635 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.418 Mackay model : 0.614 Octanol/air (Koa) model: 0.981 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 82.3913 E-12 cm3/molecule-sec Half-Life = 0.130 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.558 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.516 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2750 Log Koc: 3.439 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.048E-001 L/mol-sec Kb Half-Life at pH 8: 76.574 days Kb Half-Life at pH 7: 2.096 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.097 (BCF = 124.9) log Kow used: 3.63 (estimated) Volatilization from Water: Henry LC: 4.03E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.559E+007 hours (1.066E+006 days) Half-Life from Model Lake : 2.792E+008 hours (1.163E+007 days) Removal In Wastewater Treatment: Total removal: 16.34 percent Total biodegradation: 0.21 percent Total sludge adsorption: 16.13 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 0.000568 3.12 1000 Water 11.4 900 1000 Soil 87.4 1.8e+003 1000 Sediment 1.13 8.1e+003 0 Persistence Time: 1.85e+003 hr
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