Try beta.chemspider
- 1 of 1 defined stereocentres
(5S)-1-(3-diethylaminopropyl)-5-(4-fluorophenyl)-3-hydroxy-4-(5-methylfuran-2-carbonyl)-5H-pyrrol-2-one
CCN(CC)CCCN1[C@H](C(=C(C1=O)O)C(=O)c2ccc(o2)C)c3ccc(cc3)F
InChI=1S/C23H27FN2O4/c1-4-25(5-2)13-6-14-26-20(16-8-10-17(24)11-9-16)19(22(28)23(26)29)21(27)18-12-7-15(3)30-18/h7-12,20,28H,4-6,13-14H2,1-3H3/t20-/m0/s1
GCRXRBCWOIEFIL-FQEVSTJZSA-N
CSID:1039310, http://www.chemspider.com/Chemical-Structure.1039310.html (accessed 11:35, Jul 12, 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) = 2.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 559.77 (Adapted Stein & Brown method) Melting Pt (deg C): 240.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.25E-014 (Modified Grain method) Subcooled liquid VP: 2.68E-012 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): 23.79 log Kow used: 2.37 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 95.745 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 : 2.45E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.866E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.37 (KowWin est) Log Kaw used: -13.999 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.369 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0346 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6299 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2193 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1460 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0062 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): 3.57E-010 Pa (2.68E-012 mm Hg) Log Koa (Koawin est ): 16.369 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.4E+003 Octanol/air (Koa) model: 5.74E+003 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 = 233.6767 E-12 cm3/molecule-sec Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.549 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 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 : 1.156E+004 Log Koc: 4.063 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 = 0.281 (BCF = 1.91) log Kow used: 2.37 (estimated) Volatilization from Water: Henry LC: 2.45E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.865E+012 hours (2.027E+011 days) Half-Life from Model Lake : 5.307E+013 hours (2.211E+012 days) Removal In Wastewater Treatment: Total removal: 2.78 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.68 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 0.000413 1.05 1000 Water 14.6 4.32e+003 1000 Soil 85.3 8.64e+003 1000 Sediment 0.104 3.89e+004 0 Persistence Time: 4.15e+003 hr
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