Try beta.chemspider
5-(4-Chlorophenyl)-1-[3-(dimethylamino)propyl]-3-hydroxy-4-(4-methylbenzoyl)-1,5-dihydro-2H-pyrrol-2-one
Cc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)Cl)CCCN(C)C)O
InChI=1S/C23H25ClN2O3/c1-15-5-7-17(8-6-15)21(27)19-20(16-9-11-18(24)12-10-16)26(23(29)22(19)28)14-4-13-25(2)3/h5-12,20,28H,4,13-14H2,1-3H3
LVZQMOPRLDFXGG-UHFFFAOYSA-N
CSID:12233003, http://www.chemspider.com/Chemical-Structure.12233003.html (accessed 18:57, 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) = 2.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 578.08 (Adapted Stein & Brown method) Melting Pt (deg C): 249.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.63E-015 (Modified Grain method) Subcooled liquid VP: 7.17E-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): 12.47 log Kow used: 2.70 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 24.23 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 : 8.86E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.146E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.70 (KowWin est) Log Kaw used: -14.441 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.141 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5937 Biowin2 (Non-Linear Model) : 0.0407 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8337 (months ) Biowin4 (Primary Survey Model) : 3.0428 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0571 Biowin6 (MITI Non-Linear Model): 0.0076 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6513 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): 9.56E-011 Pa (7.17E-013 mm Hg) Log Koa (Koawin est ): 17.141 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.14E+004 Octanol/air (Koa) model: 3.4E+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 = 125.4692 E-12 cm3/molecule-sec Half-Life = 0.085 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.023 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 : 5713 Log Koc: 3.757 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 = 0.543 (BCF = 3.49) log Kow used: 2.70 (estimated) Volatilization from Water: Henry LC: 8.86E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.343E+013 hours (5.595E+011 days) Half-Life from Model Lake : 1.465E+014 hours (6.104E+012 days) Removal In Wastewater Treatment: Total removal: 3.81 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.70 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 0.000981 1.89 1000 Water 12.7 1.44e+003 1000 Soil 87.1 2.88e+003 1000 Sediment 0.163 1.3e+004 0 Persistence Time: 2.49e+003 hr
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