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1-[3-(Dibutylamino)propyl]-3-hydroxy-5-(3-hydroxyphenyl)-4-(4-methylbenzoyl)-1,5-dihydro-2H-pyrrol-2-one
CCCCN(CCCC)CCCN1C(C(=C(C1=O)O)C(=O)c2ccc(cc2)C)c3cccc(c3)O
InChI=1S/C29H38N2O4/c1-4-6-16-30(17-7-5-2)18-9-19-31-26(23-10-8-11-24(32)20-23)25(28(34)29(31)35)27(33)22-14-12-21(3)13-15-22/h8,10-15,20,26,32,34H,4-7,9,16-19H2,1-3H3
DGBRVNRRAZLTCI-UHFFFAOYSA-N
CSID:12549172, http://www.chemspider.com/Chemical-Structure.12549172.html (accessed 23:15, Jun 15, 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) = 4.53 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 663.85 (Adapted Stein & Brown method) Melting Pt (deg C): 289.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.6E-018 (Modified Grain method) Subcooled liquid VP: 1.37E-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): 0.5077 log Kow used: 4.53 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.3549 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Phenols Vinyl/Allyl Ketones Acrylamides Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.81E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.985E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.53 (KowWin est) Log Kaw used: -17.555 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.085 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0775 Biowin2 (Non-Linear Model) : 0.9254 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5481 (weeks-months) Biowin4 (Primary Survey Model) : 3.6911 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2161 Biowin6 (MITI Non-Linear Model): 0.0298 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6479 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): 1.83E-013 Pa (1.37E-015 mm Hg) Log Koa (Koawin est ): 22.085 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.64E+007 Octanol/air (Koa) model: 2.99E+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 = 227.3233 E-12 cm3/molecule-sec Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.565 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 : 2.468E+005 Log Koc: 5.392 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 = 0.946 (BCF = 8.823) log Kow used: 4.53 (estimated) Volatilization from Water: Henry LC: 6.81E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.881E+016 hours (7.837E+014 days) Half-Life from Model Lake : 2.052E+017 hours (8.55E+015 days) Removal In Wastewater Treatment: Total removal: 57.60 percent Total biodegradation: 0.53 percent Total sludge adsorption: 57.07 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 0.000628 1.08 1000 Water 10 900 1000 Soil 82 1.8e+003 1000 Sediment 8.03 8.1e+003 0 Persistence Time: 1.98e+003 hr
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