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5-(2,3-Dihydro-1,4-benzodioxin-6-yl)-N-{2-[4-(2-methyl-2-propanyl)phenyl]-2-(4-morpholinyl)ethyl}-1,2-oxazole-3-carboxamide
CC(C)(C)c1ccc(cc1)C(CNC(=O)c2cc(on2)c3ccc4c(c3)OCCO4)N5CCOCC5
InChI=1S/C28H33N3O5/c1-28(2,3)21-7-4-19(5-8-21)23(31-10-12-33-13-11-31)18-29-27(32)22-17-25(36-30-22)20-6-9-24-26(16-20)35-15-14-34-24/h4-9,16-17,23H,10-15,18H2,1-3H3,(H,29,32)
KJGBGCMHFJGNBA-UHFFFAOYSA-N
CSID:20324925, http://www.chemspider.com/Chemical-Structure.20324925.html (accessed 01:50, Jul 4, 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) = 4.74 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 655.36 (Adapted Stein & Brown method) Melting Pt (deg C): 285.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.38E-015 (Modified Grain method) Subcooled liquid VP: 2.58E-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): 0.07317 log Kow used: 4.74 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.6457 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.70E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.988E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.74 (KowWin est) Log Kaw used: -18.633 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.373 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2509 Biowin2 (Non-Linear Model) : 0.0154 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4668 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0470 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0240 Biowin6 (MITI Non-Linear Model): 0.0039 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.7053 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): 3.44E-010 Pa (2.58E-012 mm Hg) Log Koa (Koawin est ): 23.373 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.72E+003 Octanol/air (Koa) model: 5.79E+010 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 = 232.2661 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 : 4.148E+005 Log Koc: 5.618 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 = 2.947 (BCF = 884.4) log Kow used: 4.74 (estimated) Volatilization from Water: Henry LC: 5.7E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.277E+017 hours (9.489E+015 days) Half-Life from Model Lake : 2.484E+018 hours (1.035E+017 days) Removal In Wastewater Treatment: Total removal: 67.79 percent Total biodegradation: 0.61 percent Total sludge adsorption: 67.18 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 6.2e-009 1.11 1000 Water 3.29 4.32e+003 1000 Soil 87.8 8.64e+003 1000 Sediment 8.86 3.89e+004 0 Persistence Time: 8.93e+003 hr
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