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1-[3-(Dibutylamino)propyl]-5-(4-fluorophenyl)-3-hydroxy-4-(5-methyl-2-furoyl)-1,5-dihydro-2H-pyrrol-2-one
CCCCN(CCCC)CCCN1C(C(=C(C1=O)O)C(=O)c2ccc(o2)C)c3ccc(cc3)F
InChI=1S/C27H35FN2O4/c1-4-6-15-29(16-7-5-2)17-8-18-30-24(20-10-12-21(28)13-11-20)23(26(32)27(30)33)25(31)22-14-9-19(3)34-22/h9-14,24,32H,4-8,15-18H2,1-3H3
JOTFVVRGQSNDOX-UHFFFAOYSA-N
CSID:12277553, http://www.chemspider.com/Chemical-Structure.12277553.html (accessed 23:02, Jun 1, 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) = 4.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 606.19 (Adapted Stein & Brown method) Melting Pt (deg C): 262.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.37E-016 (Modified Grain method) Subcooled liquid VP: 9.37E-014 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): 0.2215 log Kow used: 4.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.77299 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 : 7.62E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.625E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.33 (KowWin est) Log Kaw used: -13.507 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.837 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1555 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1026 (months ) Biowin4 (Primary Survey Model) : 3.6765 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1768 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.5377 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): 1.25E-011 Pa (9.37E-014 mm Hg) Log Koa (Koawin est ): 17.837 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.4E+005 Octanol/air (Koa) model: 1.69E+005 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 = 242.7961 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.529 Hrs 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 : 1.338E+005 Log Koc: 5.127 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 = 0.794 (BCF = 6.218) log Kow used: 4.33 (estimated) Volatilization from Water: Henry LC: 7.62E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.667E+012 hours (6.945E+010 days) Half-Life from Model Lake : 1.818E+013 hours (7.576E+011 days) Removal In Wastewater Treatment: Total removal: 46.89 percent Total biodegradation: 0.45 percent Total sludge adsorption: 46.44 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 0.0179 1.01 1000 Water 11 1.44e+003 1000 Soil 81.7 2.88e+003 1000 Sediment 7.27 1.3e+004 0 Persistence Time: 2.05e+003 hr
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