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4-[4-(Allyloxy)-2-methylbenzoyl]-5-[4-(dimethylamino)phenyl]-1-[3-(dimethylamino)propyl]-3-hydroxy-1,5-dihydro-2H-pyrrol-2-one
Cc1cc(ccc1C(=O)C2=C(C(=O)N(C2c3ccc(cc3)N(C)C)CCCN(C)C)O)OCC=C
InChI=1S/C28H35N3O4/c1-7-17-35-22-13-14-23(19(2)18-22)26(32)24-25(20-9-11-21(12-10-20)30(5)6)31(28(34)27(24)33)16-8-15-29(3)4/h7,9-14,18,25,33H,1,8,15-17H2,2-6H3
OOFRZLITQGQCQM-UHFFFAOYSA-N
CSID:11887668, http://www.chemspider.com/Chemical-Structure.11887668.html (accessed 03:15, 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) = 3.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 639.86 (Adapted Stein & Brown method) Melting Pt (deg C): 277.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.29E-017 (Modified Grain method) Subcooled liquid VP: 8.01E-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): 1.974 log Kow used: 3.16 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 15.174 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Ketones Vinyl/Allyl Ethers Acrylamides Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.48E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.107E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.16 (KowWin est) Log Kaw used: -17.218 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.378 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6719 Biowin2 (Non-Linear Model) : 0.1153 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5844 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9039 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0294 Biowin6 (MITI Non-Linear Model): 0.0037 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.4042 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): 1.07E-012 Pa (8.01E-015 mm Hg) Log Koa (Koawin est ): 20.378 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.81E+006 Octanol/air (Koa) model: 5.86E+007 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 = 353.7054 E-12 cm3/molecule-sec Half-Life = 0.030 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 21.773 Min 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 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 : 4062 Log Koc: 3.609 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 = 0.897 (BCF = 7.885) log Kow used: 3.16 (estimated) Volatilization from Water: Henry LC: 1.48E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.645E+015 hours (3.602E+014 days) Half-Life from Model Lake : 9.431E+016 hours (3.93E+015 days) Removal In Wastewater Treatment: Total removal: 7.30 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.17 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 6.36e-005 0.684 1000 Water 5.98 4.32e+003 1000 Soil 93.8 8.64e+003 1000 Sediment 0.255 3.89e+004 0 Persistence Time: 6.88e+003 hr
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