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4-(7-Methoxy-1-benzofuran-2-yl)-7-methyl-6-(2-oxopropoxy)-2H-chromen-2-one
CC1=CC2=C(C=C1OCC(=O)C)C(=CC(=O)O2)C3=CC4=C(O3)C(=CC=C4)OC
InChI=1S/C22H18O6/c1-12-7-19-15(9-18(12)26-11-13(2)23)16(10-21(24)27-19)20-8-14-5-4-6-17(25-3)22(14)28-20/h4-10H,11H2,1-3H3
CPLVOJWYAFYLRX-UHFFFAOYSA-N
CSID:5627499, http://www.chemspider.com/Chemical-Structure.5627499.html (accessed 03:47, Jul 15, 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) = 3.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 536.82 (Adapted Stein & Brown method) Melting Pt (deg C): 229.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2E-011 (Modified Grain method) Subcooled liquid VP: 3.17E-009 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): 8.299 log Kow used: 3.16 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.709 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.58E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.200E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.16 (KowWin est) Log Kaw used: -10.642 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.802 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0669 Biowin2 (Non-Linear Model) : 0.9982 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2896 (weeks-months) Biowin4 (Primary Survey Model) : 3.5943 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5856 Biowin6 (MITI Non-Linear Model): 0.2793 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1790 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): 4.23E-007 Pa (3.17E-009 mm Hg) Log Koa (Koawin est ): 13.802 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.1 Octanol/air (Koa) model: 15.6 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 162.2719 E-12 cm3/molecule-sec Half-Life = 0.066 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.791 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 25.199999 E-17 cm3/molecule-sec Half-Life = 0.045 Days (at 7E11 mol/cm3) Half-Life = 1.091 Hrs Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8625 Log Koc: 3.936 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 = 1.735 (BCF = 54.28) log Kow used: 3.16 (estimated) Volatilization from Water: Henry LC: 5.58E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.041E+009 hours (8.504E+007 days) Half-Life from Model Lake : 2.227E+010 hours (9.277E+008 days) Removal In Wastewater Treatment: Total removal: 7.30 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.17 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 0.00169 0.646 1000 Water 12.7 900 1000 Soil 86.9 1.8e+003 1000 Sediment 0.415 8.1e+003 0 Persistence Time: 1.73e+003 hr
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