Try beta.chemspider
5-(3-Bromophenyl)-1-[2-(dimethylamino)ethyl]-4-(2,5-dimethylbenzoyl)-3-hydroxy-1,5-dihydro-2H-pyrrol-2-one
Cc1ccc(c(c1)C(=O)C2=C(C(=O)N(C2c3cccc(c3)Br)CCN(C)C)O)C
InChI=1S/C23H25BrN2O3/c1-14-8-9-15(2)18(12-14)21(27)19-20(16-6-5-7-17(24)13-16)26(11-10-25(3)4)23(29)22(19)28/h5-9,12-13,20,28H,10-11H2,1-4H3
HUKKBBFBNATZRN-UHFFFAOYSA-N
CSID:11966063, http://www.chemspider.com/Chemical-Structure.11966063.html (accessed 16:35, Apr 23, 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) = 3.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 590.08 (Adapted Stein & Brown method) Melting Pt (deg C): 254.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.44E-016 (Modified Grain method) Subcooled liquid VP: 3.01E-013 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): 3.622 log Kow used: 3.01 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 23.019 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 : 3.96E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.568E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.01 (KowWin est) Log Kaw used: -14.791 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.801 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6993 Biowin2 (Non-Linear Model) : 0.0533 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7312 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9220 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0693 Biowin6 (MITI Non-Linear Model): 0.0092 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.5514 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): 4.01E-011 Pa (3.01E-013 mm Hg) Log Koa (Koawin est ): 17.801 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.48E+004 Octanol/air (Koa) model: 1.55E+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 = 126.5017 E-12 cm3/molecule-sec Half-Life = 0.085 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.015 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 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 : 5121 Log Koc: 3.709 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 = 0.775 (BCF = 5.958) log Kow used: 3.01 (estimated) Volatilization from Water: Henry LC: 3.96E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.162E+013 hours (1.317E+012 days) Half-Life from Model Lake : 3.449E+014 hours (1.437E+013 days) Removal In Wastewater Treatment: Total removal: 5.78 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.65 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 0.000415 1.87 1000 Water 6.83 4.32e+003 1000 Soil 93 8.64e+003 1000 Sediment 0.197 3.89e+004 0 Persistence Time: 6.43e+003 hr
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