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Methyl 4-{6-methoxy-2-[3-(4-morpholinyl)propyl]-3,9-dioxo-1,2,3,9-tetrahydrochromeno[2,3-c]pyrrol-1-yl}benzoate
COc1ccc2c(c1)oc3c(c2=O)C(N(C3=O)CCCN4CCOCC4)c5ccc(cc5)C(=O)OC
InChI=1S/C27H28N2O7/c1-33-19-8-9-20-21(16-19)36-25-22(24(20)30)23(17-4-6-18(7-5-17)27(32)34-2)29(26(25)31)11-3-10-28-12-14-35-15-13-28/h4-9,16,23H,3,10-15H2,1-2H3
QEWVWPGJKBWBCS-UHFFFAOYSA-N
CSID:4081710, http://www.chemspider.com/Chemical-Structure.4081710.html (accessed 15:30, Apr 26, 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) = 1.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 646.66 (Adapted Stein & Brown method) Melting Pt (deg C): 281.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.46E-015 (Modified Grain method) Subcooled liquid VP: 4.39E-012 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): 24.21 log Kow used: 1.78 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 162.06 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Vinyl/Allyl Ketones Vinyl/Allyl Ethers Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.52E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.729E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.78 (KowWin est) Log Kaw used: -19.987 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.767 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6154 Biowin2 (Non-Linear Model) : 0.7644 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7945 (months ) Biowin4 (Primary Survey Model) : 3.4058 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4178 Biowin6 (MITI Non-Linear Model): 0.0793 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1241 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): 5.85E-010 Pa (4.39E-012 mm Hg) Log Koa (Koawin est ): 21.767 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.13E+003 Octanol/air (Koa) model: 1.44E+009 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 = 392.2390 E-12 cm3/molecule-sec Half-Life = 0.027 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 19.634 Min Ozone Reaction: OVERALL Ozone Rate Constant = 5.687500 E-17 cm3/molecule-sec Half-Life = 0.201 Days (at 7E11 mol/cm3) Half-Life = 4.836 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 : 2484 Log Koc: 3.395 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.936E-002 L/mol-sec Kb Half-Life at pH 8: 1.135 years Kb Half-Life at pH 7: 11.347 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = -0.171 (BCF = 0.6752) log Kow used: 1.78 (estimated) Volatilization from Water: Henry LC: 2.52E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.156E+018 hours (2.148E+017 days) Half-Life from Model Lake : 5.625E+019 hours (2.344E+018 days) Removal In Wastewater Treatment: Total removal: 2.09 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.99 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 8.28e-010 0.576 1000 Water 28.2 1.44e+003 1000 Soil 71.7 2.88e+003 1000 Sediment 0.0885 1.3e+004 0 Persistence Time: 1.7e+003 hr
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