Try beta.chemspider
1-[3-(Diethylamino)propyl]-4-[(2,4-dimethyl-1,3-thiazol-5-yl)carbonyl]-5-(4-ethoxyphenyl)-3-hydroxy-1,5-dihydro-2H-pyrrol-2-one
CCN(CC)CCCN1C(C(=C(C1=O)O)C(=O)c2c(nc(s2)C)C)c3ccc(cc3)OCC
InChI=1S/C25H33N3O4S/c1-6-27(7-2)14-9-15-28-21(18-10-12-19(13-11-18)32-8-3)20(23(30)25(28)31)22(29)24-16(4)26-17(5)33-24/h10-13,21,30H,6-9,14-15H2,1-5H3
PEFHAWJZCMWVSJ-UHFFFAOYSA-N
CSID:3523599, http://www.chemspider.com/Chemical-Structure.3523599.html (accessed 01:59, May 22, 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): 640.61 (Adapted Stein & Brown method) Melting Pt (deg C): 278.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.21E-017 (Modified Grain method) Subcooled liquid VP: 7.58E-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): 2.167 log Kow used: 3.16 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.5106 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Ketones Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.04E-024 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.465E-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: -21.906 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 25.066 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9347 Biowin2 (Non-Linear Model) : 0.7000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7776 (months ) Biowin4 (Primary Survey Model) : 3.1320 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2287 Biowin6 (MITI Non-Linear Model): 0.0200 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0627 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): 1.01E-012 Pa (7.58E-015 mm Hg) Log Koa (Koawin est ): 25.066 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.97E+006 Octanol/air (Koa) model: 2.86E+012 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 = 167.9425 E-12 cm3/molecule-sec Half-Life = 0.064 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.764 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec Half-Life = 0.084 Days (at 7E11 mol/cm3) Half-Life = 2.015 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 : 7644 Log Koc: 3.883 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 = 0.895 (BCF = 7.846) log Kow used: 3.16 (estimated) Volatilization from Water: Henry LC: 3.04E-024 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.183E+020 hours (1.743E+019 days) Half-Life from Model Lake : 4.563E+021 hours (1.901E+020 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 3.52e-009 0.869 1000 Water 10.1 1.44e+003 1000 Soil 89.6 2.88e+003 1000 Sediment 0.37 1.3e+004 0 Persistence Time: 2.74e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight