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N'-(5-Methyl-1,2-oxazol-3-yl)-N-{2-oxo-2-[(tetrahydro-2-furanylmethyl)amino]ethyl}-N-(2-thienylmethyl)succinamide
Cc1cc(no1)NC(=O)CCC(=O)N(Cc2cccs2)CC(=O)NCC3CCCO3
InChI=1S/C20H26N4O5S/c1-14-10-17(23-29-14)22-18(25)6-7-20(27)24(12-16-5-3-9-30-16)13-19(26)21-11-15-4-2-8-28-15/h3,5,9-10,15H,2,4,6-8,11-13H2,1H3,(H,21,26)(H,22,23,25)
QBBYWDMFLBTETN-UHFFFAOYSA-N
CSID:2461922, http://www.chemspider.com/Chemical-Structure.2461922.html (accessed 08:25, 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) = 0.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 679.54 (Adapted Stein & Brown method) Melting Pt (deg C): 296.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.55E-016 (Modified Grain method) Subcooled liquid VP: 5.88E-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): 54.43 log Kow used: 0.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 86523 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.90E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.830E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.26 (KowWin est) Log Kaw used: -20.698 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.958 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8784 Biowin2 (Non-Linear Model) : 0.8870 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9928 (months ) Biowin4 (Primary Survey Model) : 3.7589 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0887 Biowin6 (MITI Non-Linear Model): 0.0109 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1023 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): 7.84E-011 Pa (5.88E-013 mm Hg) Log Koa (Koawin est ): 20.958 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.83E+004 Octanol/air (Koa) model: 2.23E+008 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 = 231.8931 E-12 cm3/molecule-sec Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.553 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 1.96E+004 Log Koc: 4.292 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 = 0.500 (BCF = 3.162) log Kow used: 0.26 (estimated) Volatilization from Water: Henry LC: 4.9E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.491E+019 hours (1.038E+018 days) Half-Life from Model Lake : 2.717E+020 hours (1.132E+019 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 1.88e-009 1.11 1000 Water 48.2 1.44e+003 1000 Soil 51.7 2.88e+003 1000 Sediment 0.0954 1.3e+004 0 Persistence Time: 1.19e+003 hr
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