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6,7-Dimethyl-1-(4-methylphenyl)-2-[3-(4-morpholinyl)propyl]-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione
Cc1ccc(cc1)C2c3c(=O)c4cc(c(cc4oc3C(=O)N2CCCN5CCOCC5)C)C
InChI=1S/C27H30N2O4/c1-17-5-7-20(8-6-17)24-23-25(30)21-15-18(2)19(3)16-22(21)33-26(23)27(31)29(24)10-4-9-28-11-13-32-14-12-28/h5-8,15-16,24H,4,9-14H2,1-3H3
QIZXNUBWHOWOPC-UHFFFAOYSA-N
CSID:4167554, http://www.chemspider.com/Chemical-Structure.4167554.html (accessed 17:56, May 9, 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) = 3.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 608.43 (Adapted Stein & Brown method) Melting Pt (deg C): 263.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.09E-013 (Modified Grain method) Subcooled liquid VP: 4.44E-011 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): 1.593 log Kow used: 3.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.5361 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Ketones Vinyl/Allyl Ethers Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.90E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.020E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.50 (KowWin est) Log Kaw used: -16.439 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.939 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4952 Biowin2 (Non-Linear Model) : 0.0591 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5895 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9605 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1310 Biowin6 (MITI Non-Linear Model): 0.0158 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.3347 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): 5.92E-009 Pa (4.44E-011 mm Hg) Log Koa (Koawin est ): 19.939 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 507 Octanol/air (Koa) model: 2.13E+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 = 260.4589 E-12 cm3/molecule-sec Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.567 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 : 3.23E+004 Log Koc: 4.509 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 = 1.158 (BCF = 14.4) log Kow used: 3.50 (estimated) Volatilization from Water: Henry LC: 8.9E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.39E+015 hours (5.792E+013 days) Half-Life from Model Lake : 1.517E+016 hours (6.319E+014 days) Removal In Wastewater Treatment: Total removal: 13.03 percent Total biodegradation: 0.18 percent Total sludge adsorption: 12.85 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 5.82e-008 0.819 1000 Water 4.81 4.32e+003 1000 Soil 94.7 8.64e+003 1000 Sediment 0.523 3.89e+004 0 Persistence Time: 7.58e+003 hr
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