Try beta.chemspider
N'-(5-Methyl-1,2-oxazol-3-yl)-N-(4-methylphenyl)-N-{2-oxo-2-[(tetrahydro-2-furanylmethyl)amino]ethyl}succinamide
Cc1ccc(cc1)N(CC(=O)NCC2CCCO2)C(=O)CCC(=O)Nc3cc(on3)C
InChI=1S/C22H28N4O5/c1-15-5-7-17(8-6-15)26(14-21(28)23-13-18-4-3-11-30-18)22(29)10-9-20(27)24-19-12-16(2)31-25-19/h5-8,12,18H,3-4,9-11,13-14H2,1-2H3,(H,23,28)(H,24,25,27)
VLBKMGRFZRBEQJ-UHFFFAOYSA-N
CSID:2461926, http://www.chemspider.com/Chemical-Structure.2461926.html (accessed 22:10, 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) = 0.69 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 673.81 (Adapted Stein & Brown method) Melting Pt (deg C): 293.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.53E-016 (Modified Grain method) Subcooled liquid VP: 8.35E-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): 519.4 log Kow used: 0.69 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5590.4 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.89E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.259E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.69 (KowWin est) Log Kaw used: -18.928 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.618 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9360 Biowin2 (Non-Linear Model) : 0.9384 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9313 (months ) Biowin4 (Primary Survey Model) : 3.6990 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2120 Biowin6 (MITI Non-Linear Model): 0.0223 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.5621 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): 1.11E-010 Pa (8.35E-013 mm Hg) Log Koa (Koawin est ): 19.618 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.69E+004 Octanol/air (Koa) model: 1.02E+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 = 204.7400 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.627 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 : 4.314E+004 Log Koc: 4.635 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: 0.69 (estimated) Volatilization from Water: Henry LC: 2.89E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.194E+017 hours (1.747E+016 days) Half-Life from Model Lake : 4.575E+018 hours (1.906E+017 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 7.43e-008 1.25 1000 Water 46.2 1.44e+003 1000 Soil 53.7 2.88e+003 1000 Sediment 0.0942 1.3e+004 0 Persistence Time: 1.23e+003 hr
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