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6-(3-Acetyl-4-hydroxy-5-oxo-2-phenyl-2,5-dihydro-1H-pyrrol-1-yl)hexanoic acid
CC(=O)C1=C(C(=O)N(C1c2ccccc2)CCCCCC(=O)O)O
InChI=1S/C18H21NO5/c1-12(20)15-16(13-8-4-2-5-9-13)19(18(24)17(15)23)11-7-3-6-10-14(21)22/h2,4-5,8-9,16,23H,3,6-7,10-11H2,1H3,(H,21,22)
IINIQSYJRNTYTO-UHFFFAOYSA-N
CSID:2529982, http://www.chemspider.com/Chemical-Structure.2529982.html (accessed 19:16, May 21, 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) = 1.95 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 546.40 (Adapted Stein & Brown method) Melting Pt (deg C): 234.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.87E-014 (Modified Grain method) Subcooled liquid VP: 6.97E-012 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): 174.3 log Kow used: 1.95 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 199.06 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones-acid Acrylamides-acid Vinyl/Allyl Alcohols-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.45E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.681E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.95 (KowWin est) Log Kaw used: -15.227 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.177 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1663 Biowin2 (Non-Linear Model) : 0.9837 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9368 (weeks ) Biowin4 (Primary Survey Model) : 4.0728 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5918 Biowin6 (MITI Non-Linear Model): 0.4619 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0203 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 9.29E-010 Pa (6.97E-012 mm Hg) Log Koa (Koawin est ): 17.177 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.23E+003 Octanol/air (Koa) model: 3.69E+004 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 = 69.9394 E-12 cm3/molecule-sec Half-Life = 0.153 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.835 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 3.071250 E-17 cm3/molecule-sec Half-Life = 0.373 Days (at 7E11 mol/cm3) Half-Life = 8.955 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 : 13.28 Log Koc: 1.123 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 = 0.500 (BCF = 3.162) log Kow used: 1.95 (estimated) Volatilization from Water: Henry LC: 1.45E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.35E+013 hours (3.063E+012 days) Half-Life from Model Lake : 8.018E+014 hours (3.341E+013 days) Removal In Wastewater Treatment: Total removal: 2.20 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.11 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 5.56e-005 2.6 1000 Water 23.4 360 1000 Soil 76.6 720 1000 Sediment 0.0782 3.24e+003 0 Persistence Time: 704 hr
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