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7-(4-Isopropoxyphenyl)-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydro-2,5(1H,3H)-quinolinedione
CC(C)Oc1ccc(cc1)C2CC3=C(C(CC(=O)N3)c4cc(c(c(c4)OC)OC)OC)C(=O)C2
InChI=1S/C27H31NO6/c1-15(2)34-19-8-6-16(7-9-19)17-10-21-26(22(29)11-17)20(14-25(30)28-21)18-12-23(31-3)27(33-5)24(13-18)32-4/h6-9,12-13,15,17,20H,10-11,14H2,1-5H3,(H,28,30)
XEQPVGYXTFOUIC-UHFFFAOYSA-N
CSID:4999724, http://www.chemspider.com/Chemical-Structure.4999724.html (accessed 18:54, 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) = 3.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 630.56 (Adapted Stein & Brown method) Melting Pt (deg C): 273.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.13E-014 (Modified Grain method) Subcooled liquid VP: 1.17E-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): 1.023 log Kow used: 3.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.034991 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.62E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.275E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.59 (KowWin est) Log Kaw used: -16.179 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.769 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3799 Biowin2 (Non-Linear Model) : 0.9998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7115 (recalcitrant) Biowin4 (Primary Survey Model) : 3.5307 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3928 Biowin6 (MITI Non-Linear Model): 0.1244 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0707 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): 1.56E-009 Pa (1.17E-011 mm Hg) Log Koa (Koawin est ): 19.769 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.92E+003 Octanol/air (Koa) model: 1.44E+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 = 295.2276 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.085 Min 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 : 4.205E+005 Log Koc: 5.624 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 = 2.064 (BCF = 115.8) log Kow used: 3.59 (estimated) Volatilization from Water: Henry LC: 1.62E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.798E+014 hours (3.249E+013 days) Half-Life from Model Lake : 8.507E+015 hours (3.545E+014 days) Removal In Wastewater Treatment: Total removal: 15.25 percent Total biodegradation: 0.20 percent Total sludge adsorption: 15.04 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 4.22e-007 0.607 1000 Water 4.62 4.32e+003 1000 Soil 94.7 8.64e+003 1000 Sediment 0.646 3.89e+004 0 Persistence Time: 7.7e+003 hr
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