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Methyl 3-(3-methylphenoxy)-4-oxo-4H-chromen-7-yl carbonate
Cc1cccc(c1)Oc2coc3cc(ccc3c2=O)OC(=O)OC
InChI=1S/C18H14O6/c1-11-4-3-5-12(8-11)23-16-10-22-15-9-13(24-18(20)21-2)6-7-14(15)17(16)19/h3-10H,1-2H3
FCBFAPUHTFFAIH-UHFFFAOYSA-N
CSID:624456, http://www.chemspider.com/Chemical-Structure.624456.html (accessed 15:11, Jun 16, 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) = 3.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 453.89 (Adapted Stein & Brown method) Melting Pt (deg C): 175.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.07E-008 (Modified Grain method) Subcooled liquid VP: 3.93E-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): 21.51 log Kow used: 3.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.5871 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.21E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.136E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.05 (KowWin est) Log Kaw used: -6.424 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.474 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9175 Biowin2 (Non-Linear Model) : 0.9524 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2645 (weeks-months) Biowin4 (Primary Survey Model) : 3.4404 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3552 Biowin6 (MITI Non-Linear Model): 0.0980 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3927 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): 5.24E-005 Pa (3.93E-007 mm Hg) Log Koa (Koawin est ): 9.474 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0573 Octanol/air (Koa) model: 0.000731 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.674 Mackay model : 0.821 Octanol/air (Koa) model: 0.0553 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 107.1241 E-12 cm3/molecule-sec Half-Life = 0.100 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.198 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 4.375000 E-17 cm3/molecule-sec Half-Life = 0.262 Days (at 7E11 mol/cm3) Half-Life = 6.287 Hrs Fraction sorbed to airborne particulates (phi): 0.747 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1091 Log Koc: 3.038 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 = 0.806 (BCF = 6.392) log Kow used: 3.05 (estimated) Volatilization from Water: Henry LC: 9.21E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.148E+005 hours (4785 days) Half-Life from Model Lake : 1.253E+006 hours (5.22E+004 days) Removal In Wastewater Treatment: Total removal: 6.14 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.01 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 0.0569 1.73 1000 Water 17.5 900 1000 Soil 82 1.8e+003 1000 Sediment 0.445 8.1e+003 0 Persistence Time: 1.16e+003 hr
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