1-[3-(Diethylamino)propyl]-5-(3-ethoxy-4-propoxyphenyl)-3-hydroxy-4-(5-methyl-2-furoyl)-1,5-dihydro-2H-pyrrol-2-one
CCCOc1ccc(cc1OCC)C2C(=C(C(=O)N2CCCN(CC)CC)O)C(=O)c3ccc(o3)C
InChI=1S/C28H38N2O6/c1-6-17-35-21-14-12-20(18-23(21)34-9-4)25-24(26(31)22-13-11-19(5)36-22)27(32)28(33)30(25)16-10-15-29(7-2)8-3/h11-14,18,25,32H,6-10,15-17H2,1-5H3
PIFPMCNTPDRNDU-UHFFFAOYSA-N
CSID:3753508, http://www.chemspider.com/Chemical-Structure.3753508.html (accessed 11:14, Mar 28, 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) = 3.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 644.56 (Adapted Stein & Brown method) Melting Pt (deg C): 280.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.6E-018 (Modified Grain method) Subcooled liquid VP: 5.67E-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): 1.149 log Kow used: 3.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.71908 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Ketones Acrylamides Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.72E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.911E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.28 (KowWin est) Log Kaw used: -16.153 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.433 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9991 Biowin2 (Non-Linear Model) : 0.8943 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7347 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2387 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4096 Biowin6 (MITI Non-Linear Model): 0.0656 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6359 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): 7.56E-013 Pa (5.67E-015 mm Hg) Log Koa (Koawin est ): 19.433 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.97E+006 Octanol/air (Koa) model: 6.65E+006 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 = 291.4856 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.420 Min Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs Reaction With Nitrate Radicals May Be Important! 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 : 2.317E+004 Log Koc: 4.365 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 = 0.988 (BCF = 9.724) log Kow used: 3.28 (estimated) Volatilization from Water: Henry LC: 1.72E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.601E+014 hours (3.167E+013 days) Half-Life from Model Lake : 8.292E+015 hours (3.455E+014 days) Removal In Wastewater Treatment: Total removal: 8.91 percent Total biodegradation: 0.15 percent Total sludge adsorption: 8.76 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 0.000925 0.85 1000 Water 5.72 4.32e+003 1000 Soil 93.9 8.64e+003 1000 Sediment 0.338 3.89e+004 0 Persistence Time: 6.69e+003 hr
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