Try beta.chemspider
Methyl 5-hydroxynaphtho[1,2-b]furan-4-carboxylate
COC(=O)C1=C(C2=CC=CC=C2C3=C1C=CO3)O
InChI=1S/C14H10O4/c1-17-14(16)11-10-6-7-18-13(10)9-5-3-2-4-8(9)12(11)15/h2-7,15H,1H3
AFMYCYWCHKTNNE-UHFFFAOYSA-N
CSID:8529811, http://www.chemspider.com/Chemical-Structure.8529811.html (accessed 17:31, Apr 24, 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) = 4.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 392.36 (Adapted Stein & Brown method) Melting Pt (deg C): 147.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.6E-007 (Modified Grain method) Subcooled liquid VP: 2.79E-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): 1.559 log Kow used: 4.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 23.208 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Phenols Salicylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.32E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.271E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.33 (KowWin est) Log Kaw used: -5.753 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.083 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9222 Biowin2 (Non-Linear Model) : 0.9896 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8605 (weeks ) Biowin4 (Primary Survey Model) : 3.7669 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4492 Biowin6 (MITI Non-Linear Model): 0.3116 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4365 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): 0.000372 Pa (2.79E-006 mm Hg) Log Koa (Koawin est ): 10.083 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00806 Octanol/air (Koa) model: 0.00297 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.226 Mackay model : 0.392 Octanol/air (Koa) model: 0.192 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 5.8440 E-12 cm3/molecule-sec Half-Life = 1.830 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 21.963 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.309 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9117 Log Koc: 3.960 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.998E-002 L/mol-sec Kb Half-Life at pH 8: 200.670 days Kb Half-Life at pH 7: 5.494 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.630 (BCF = 427.1) log Kow used: 4.33 (estimated) Volatilization from Water: Henry LC: 4.32E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.109E+004 hours (879 days) Half-Life from Model Lake : 2.303E+005 hours (9594 days) Removal In Wastewater Treatment: Total removal: 46.89 percent Total biodegradation: 0.45 percent Total sludge adsorption: 46.44 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 0.606 43.9 1000 Water 16.9 360 1000 Soil 78.1 720 1000 Sediment 4.43 3.24e+003 0 Persistence Time: 708 hr
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