Try beta.chemspider
1-[2-(Diethylamino)ethyl]-3-hydroxy-4-[(7-methoxy-1-benzofuran-2-yl)carbonyl]-5-(3-pyridinyl)-1,5-dihydro-2H-pyrrol-2-one
CCN(CC)CCN1C(C(=C(C1=O)O)C(=O)c2cc3cccc(c3o2)OC)c4cccnc4
InChI=1S/C25H27N3O5/c1-4-27(5-2)12-13-28-21(17-9-7-11-26-15-17)20(23(30)25(28)31)22(29)19-14-16-8-6-10-18(32-3)24(16)33-19/h6-11,14-15,21,30H,4-5,12-13H2,1-3H3
FGKXFWRQHNRIAC-UHFFFAOYSA-N
CSID:2578599, http://www.chemspider.com/Chemical-Structure.2578599.html (accessed 06:07, May 14, 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) = 1.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 639.23 (Adapted Stein & Brown method) Melting Pt (deg C): 277.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.37E-017 (Modified Grain method) Subcooled liquid VP: 8.39E-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): 2858 log Kow used: 1.19 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2100.6 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 : 1.08E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.835E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.19 (KowWin est) Log Kaw used: -19.355 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.545 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6813 Biowin2 (Non-Linear Model) : 0.1637 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7620 (months ) Biowin4 (Primary Survey Model) : 3.2822 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1121 Biowin6 (MITI Non-Linear Model): 0.0090 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1118 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): 1.12E-012 Pa (8.39E-015 mm Hg) Log Koa (Koawin est ): 20.545 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.68E+006 Octanol/air (Koa) model: 8.61E+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 = 205.9274 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.623 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 : 1.929E+004 Log Koc: 4.285 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 = -0.620 (BCF = 0.2398) log Kow used: 1.19 (estimated) Volatilization from Water: Henry LC: 1.08E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.149E+018 hours (4.789E+016 days) Half-Life from Model Lake : 1.254E+019 hours (5.224E+017 days) Removal In Wastewater Treatment: Total removal: 1.91 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.82 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 2.28e-006 1.19 1000 Water 40.5 1.44e+003 1000 Soil 59.4 2.88e+003 1000 Sediment 0.0911 1.3e+004 0 Persistence Time: 1.34e+003 hr
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