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2-Furylmethyl 9H-xanthene-9-carboxylate
c1ccc2c(c1)C(c3ccccc3O2)C(=O)OCc4ccco4
InChI=1S/C19H14O4/c20-19(22-12-13-6-5-11-21-13)18-14-7-1-3-9-16(14)23-17-10-4-2-8-15(17)18/h1-11,18H,12H2
NFTQVPUPBCLAHD-UHFFFAOYSA-N
CSID:726283, http://www.chemspider.com/Chemical-Structure.726283.html (accessed 01:11, Apr 30, 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) = 5.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 411.27 (Adapted Stein & Brown method) Melting Pt (deg C): 152.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.24E-007 (Modified Grain method) Subcooled liquid VP: 4.42E-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): 0.03977 log Kow used: 5.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.086392 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.14E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.270E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.08 (KowWin est) Log Kaw used: -6.428 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.508 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9625 Biowin2 (Non-Linear Model) : 0.9962 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5295 (weeks-months) Biowin4 (Primary Survey Model) : 3.6433 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3648 Biowin6 (MITI Non-Linear Model): 0.2518 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0475 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): 0.000589 Pa (4.42E-006 mm Hg) Log Koa (Koawin est ): 11.508 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00509 Octanol/air (Koa) model: 0.0791 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.155 Mackay model : 0.289 Octanol/air (Koa) model: 0.863 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 114.5743 E-12 cm3/molecule-sec Half-Life = 0.093 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.120 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.222 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.173E+005 Log Koc: 5.337 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 7.315E-001 L/mol-sec Kb Half-Life at pH 8: 10.967 days Kb Half-Life at pH 7: 109.669 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.215 (BCF = 1642) log Kow used: 5.09 (estimated) Volatilization from Water: Henry LC: 9.14E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.121E+005 hours (4671 days) Half-Life from Model Lake : 1.223E+006 hours (5.097E+004 days) Removal In Wastewater Treatment: Total removal: 80.08 percent Total biodegradation: 0.69 percent Total sludge adsorption: 79.39 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 2.24 1000 Water 9.3 900 1000 Soil 65.4 1.8e+003 1000 Sediment 25.3 8.1e+003 0 Persistence Time: 1.82e+003 hr
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