Try beta.chemspider
(7-Methoxy-2-oxo-2H-chromen-4-yl)methyl 5-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl]-2-methoxybenzoate
COc1ccc2c(cc(=O)oc2c1)COC(=O)c3cc(ccc3OC)CN4C(=O)c5ccccc5C4=O
InChI=1S/C28H21NO8/c1-34-18-8-9-19-17(12-25(30)37-24(19)13-18)15-36-28(33)22-11-16(7-10-23(22)35-2)14-29-26(31)20-5-3-4-6-21(20)27(29)32/h3-13H,14-15H2,1-2H3
BJKVGNYJNNOQNO-UHFFFAOYSA-N
CSID:3134869, http://www.chemspider.com/Chemical-Structure.3134869.html (accessed 20:52, Apr 29, 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) = 4.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 747.49 (Adapted Stein & Brown method) Melting Pt (deg C): 328.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.27E-018 (Modified Grain method) Subcooled liquid VP: 8.78E-015 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): 0.1162 log Kow used: 4.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0074305 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.04E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.849E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.44 (KowWin est) Log Kaw used: -15.607 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.047 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1219 Biowin2 (Non-Linear Model) : 0.9998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2596 (weeks-months) Biowin4 (Primary Survey Model) : 3.7393 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3870 Biowin6 (MITI Non-Linear Model): 0.0583 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3675 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): 1.17E-012 Pa (8.78E-015 mm Hg) Log Koa (Koawin est ): 20.047 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.56E+006 Octanol/air (Koa) model: 2.74E+007 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 = 82.4670 E-12 cm3/molecule-sec Half-Life = 0.130 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.556 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec Half-Life = 0.084 Days (at 7E11 mol/cm3) Half-Life = 2.015 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 : 5090 Log Koc: 3.707 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 = 2.720 (BCF = 524.7) log Kow used: 4.44 (estimated) Volatilization from Water: Henry LC: 6.04E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.166E+014 hours (9.027E+012 days) Half-Life from Model Lake : 2.363E+015 hours (9.847E+013 days) Removal In Wastewater Treatment: Total removal: 52.84 percent Total biodegradation: 0.50 percent Total sludge adsorption: 52.34 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 0.00921 1.22 1000 Water 11.2 900 1000 Soil 81.5 1.8e+003 1000 Sediment 7.3 8.1e+003 0 Persistence Time: 1.75e+003 hr
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