Try beta.chemspider
4-(4-Ethoxybenzoyl)-3-hydroxy-5-[4-(2-methyl-2-propanyl)phenyl]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-1,5-dihydro-2H-pyrrol-2-one
CCOc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)C(C)(C)C)c4nnc(s4)C)O
InChI=1S/C26H27N3O4S/c1-6-33-19-13-9-17(10-14-19)22(30)20-21(16-7-11-18(12-8-16)26(3,4)5)29(24(32)23(20)31)25-28-27-15(2)34-25/h7-14,21,31H,6H2,1-5H3
IIYJCWYEXFYHGP-UHFFFAOYSA-N
CSID:12235531, http://www.chemspider.com/Chemical-Structure.12235531.html (accessed 22:27, Jun 16, 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) = 4.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 687.27 (Adapted Stein & Brown method) Melting Pt (deg C): 300.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.06E-019 (Modified Grain method) Subcooled liquid VP: 2.42E-016 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): 0.1096 log Kow used: 4.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.10777 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Acrylamides Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.88E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.181E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.64 (KowWin est) Log Kaw used: -15.114 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.754 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8985 Biowin2 (Non-Linear Model) : 0.6649 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8820 (months ) Biowin4 (Primary Survey Model) : 3.3265 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1082 Biowin6 (MITI Non-Linear Model): 0.0083 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5416 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): 3.23E-014 Pa (2.42E-016 mm Hg) Log Koa (Koawin est ): 19.754 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.3E+007 Octanol/air (Koa) model: 1.39E+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 = 51.3693 E-12 cm3/molecule-sec Half-Life = 0.208 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.499 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 : 1268 Log Koc: 3.103 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 = 2.029 (BCF = 107) log Kow used: 4.64 (estimated) Volatilization from Water: Henry LC: 1.88E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.806E+013 hours (2.836E+012 days) Half-Life from Model Lake : 7.425E+014 hours (3.094E+013 days) Removal In Wastewater Treatment: Total removal: 63.14 percent Total biodegradation: 0.57 percent Total sludge adsorption: 62.57 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 0.0696 4.14 1000 Water 10 1.44e+003 1000 Soil 76.2 2.88e+003 1000 Sediment 13.7 1.3e+004 0 Persistence Time: 2.15e+003 hr
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