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7-Methoxy-3-[(3-methoxyphenyl)sulfonyl]-2H-chromen-2-one
COc1cccc(c1)S(=O)(=O)c2cc3ccc(cc3oc2=O)OC
InChI=1S/C17H14O6S/c1-21-12-4-3-5-14(9-12)24(19,20)16-8-11-6-7-13(22-2)10-15(11)23-17(16)18/h3-10H,1-2H3
MTJYXCJXRSZUQE-UHFFFAOYSA-N
CSID:20234696, http://www.chemspider.com/Chemical-Structure.20234696.html (accessed 20:05, Jul 6, 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) = 1.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 510.80 (Adapted Stein & Brown method) Melting Pt (deg C): 217.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.29E-010 (Modified Grain method) Subcooled liquid VP: 1.46E-008 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): 185.1 log Kow used: 1.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 58.672 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Vinyl/Allyl Sulfones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.38E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.176E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.81 (KowWin est) Log Kaw used: -10.249 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.059 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0207 Biowin2 (Non-Linear Model) : 0.9987 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4577 (weeks-months) Biowin4 (Primary Survey Model) : 3.7312 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4805 Biowin6 (MITI Non-Linear Model): 0.1864 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4633 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): 1.95E-006 Pa (1.46E-008 mm Hg) Log Koa (Koawin est ): 12.059 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.54 Octanol/air (Koa) model: 0.281 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.982 Mackay model : 0.992 Octanol/air (Koa) model: 0.957 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 57.5224 E-12 cm3/molecule-sec Half-Life = 0.186 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.231 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1326 Log Koc: 3.123 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 = 0.695 (BCF = 4.949) log Kow used: 1.81 (estimated) Volatilization from Water: Henry LC: 1.38E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.896E+008 hours (3.29E+007 days) Half-Life from Model Lake : 8.614E+009 hours (3.589E+008 days) Removal In Wastewater Treatment: Total removal: 2.10 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.01 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 0.00124 3.33 1000 Water 26.7 900 1000 Soil 73.2 1.8e+003 1000 Sediment 0.0846 8.1e+003 0 Persistence Time: 1.32e+003 hr
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