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Methyl 4-({2-[4-(allyloxy)phenyl]-1-[3-(dimethylamino)propyl]-4-hydroxy-5-oxo-2,5-dihydro-1H-pyrrol-3-yl}carbonyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
Cc1c(c([nH]c1C(=O)OC)C)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)OCC=C)CCCN(C)C)O
InChI=1S/C27H33N3O6/c1-7-15-36-19-11-9-18(10-12-19)23-21(25(32)26(33)30(23)14-8-13-29(4)5)24(31)20-16(2)22(27(34)35-6)28-17(20)3/h7,9-12,23,28,32H,1,8,13-15H2,2-6H3
QHPMACPXESXHOQ-UHFFFAOYSA-N
CSID:12224647, http://www.chemspider.com/Chemical-Structure.12224647.html (accessed 22:44, Jul 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) = 2.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 678.25 (Adapted Stein & Brown method) Melting Pt (deg C): 295.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.54E-019 (Modified Grain method) Subcooled liquid VP: 4.73E-016 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): 9.061 log Kow used: 2.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 41.396 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Vinyl/Allyl Ketones Vinyl/Allyl Ethers Acrylamides Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.11E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.267E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.26 (KowWin est) Log Kaw used: -20.343 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.603 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0975 Biowin2 (Non-Linear Model) : 0.9899 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8649 (months ) Biowin4 (Primary Survey Model) : 3.3264 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4209 Biowin6 (MITI Non-Linear Model): 0.0517 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1634 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): 6.31E-014 Pa (4.73E-016 mm Hg) Log Koa (Koawin est ): 22.603 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.76E+007 Octanol/air (Koa) model: 9.84E+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 = 248.3829 E-12 cm3/molecule-sec Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.517 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.337500 E-17 cm3/molecule-sec Half-Life = 0.490 Days (at 7E11 mol/cm3) Half-Life = 11.766 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 : 3739 Log Koc: 3.573 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.998E-002 L/mol-sec Kb Half-Life at pH 8: 200.670 days Kb Half-Life at pH 7: 5.494 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.197 (BCF = 1.573) log Kow used: 2.26 (estimated) Volatilization from Water: Henry LC: 1.11E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.174E+019 hours (4.893E+017 days) Half-Life from Model Lake : 1.281E+020 hours (5.337E+018 days) Removal In Wastewater Treatment: Total removal: 2.57 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.47 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 2.93e-006 0.95 1000 Water 18.1 1.44e+003 1000 Soil 81.8 2.88e+003 1000 Sediment 0.103 1.3e+004 0 Persistence Time: 2.15e+003 hr
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