Try beta.chemspider
2-(3,4-Dimethoxyphenyl)-4-oxo-4H-chromen-3-yl 2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)propanoate
CC(C(=O)Oc1c(=O)c2ccccc2oc1c3ccc(c(c3)OC)OC)N4C(=O)c5ccccc5C4=O
InChI=1S/C28H21NO8/c1-15(29-26(31)17-8-4-5-9-18(17)27(29)32)28(33)37-25-23(30)19-10-6-7-11-20(19)36-24(25)16-12-13-21(34-2)22(14-16)35-3/h4-15H,1-3H3
SBHZHECBQBKJEV-UHFFFAOYSA-N
CSID:3405112, http://www.chemspider.com/Chemical-Structure.3405112.html (accessed 18:03, Apr 25, 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) = 3.84 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 718.06 (Adapted Stein & Brown method) Melting Pt (deg C): 314.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.05E-017 (Modified Grain method) Subcooled liquid VP: 5.47E-014 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): 0.3763 log Kow used: 3.84 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0078183 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Imides Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.36E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.327E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.84 (KowWin est) Log Kaw used: -14.255 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.095 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0865 Biowin2 (Non-Linear Model) : 0.9981 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0388 (months ) Biowin4 (Primary Survey Model) : 3.5652 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3143 Biowin6 (MITI Non-Linear Model): 0.0334 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3042 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): 7.29E-012 Pa (5.47E-014 mm Hg) Log Koa (Koawin est ): 18.095 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.11E+005 Octanol/air (Koa) model: 3.05E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 95.6323 E-12 cm3/molecule-sec Half-Life = 0.112 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.342 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 10.500000 E-17 cm3/molecule-sec Half-Life = 0.109 Days (at 7E11 mol/cm3) Half-Life = 2.619 Hrs Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5589 Log Koc: 3.747 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.670E-002 L/mol-sec Kb Half-Life at pH 8: 141.476 days Kb Half-Life at pH 7: 3.873 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.420 (BCF = 26.3) log Kow used: 3.84 (estimated) Volatilization from Water: Henry LC: 1.36E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.621E+012 hours (4.009E+011 days) Half-Life from Model Lake : 1.05E+014 hours (4.373E+012 days) Removal In Wastewater Treatment: Total removal: 23.33 percent Total biodegradation: 0.27 percent Total sludge adsorption: 23.06 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 0.0149 1.33 1000 Water 10.7 1.44e+003 1000 Soil 87.1 2.88e+003 1000 Sediment 2.16 1.3e+004 0 Persistence Time: 2.23e+003 hr
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