1-[2-(4-Ethoxy-3-methoxyphenyl)-4-oxo-1-azetidinyl]-N-(4-methoxyphenyl)cyclohexanecarboxamide
CCOc1ccc(cc1OC)C2CC(=O)N2C3(CCCCC3)C(=O)Nc4ccc(cc4)OC
InChI=1S/C26H32N2O5/c1-4-33-22-13-8-18(16-23(22)32-3)21-17-24(29)28(21)26(14-6-5-7-15-26)25(30)27-19-9-11-20(31-2)12-10-19/h8-13,16,21H,4-7,14-15,17H2,1-3H3,(H,27,30)
RKJALLXZQHLVAY-UHFFFAOYSA-N
CSID:2706097, http://www.chemspider.com/Chemical-Structure.2706097.html (accessed 08:10, Mar 28, 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) = 3.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 639.11 (Adapted Stein & Brown method) Melting Pt (deg C): 277.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.13E-014 (Modified Grain method) Subcooled liquid VP: 6.94E-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): 0.8952 log Kow used: 3.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.4076 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.54E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.517E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.75 (KowWin est) Log Kaw used: -12.984 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.734 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1642 Biowin2 (Non-Linear Model) : 0.9991 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7042 (recalcitrant) Biowin4 (Primary Survey Model) : 3.6836 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4891 Biowin6 (MITI Non-Linear Model): 0.1994 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6676 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): 9.25E-010 Pa (6.94E-012 mm Hg) Log Koa (Koawin est ): 16.734 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.24E+003 Octanol/air (Koa) model: 1.33E+004 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 = 100.3393 E-12 cm3/molecule-sec Half-Life = 0.107 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.279 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 : 3.223E+004 Log Koc: 4.508 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 = 2.190 (BCF = 154.8) log Kow used: 3.75 (estimated) Volatilization from Water: Henry LC: 2.54E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.904E+011 hours (2.043E+010 days) Half-Life from Model Lake : 5.349E+012 hours (2.229E+011 days) Removal In Wastewater Treatment: Total removal: 20.08 percent Total biodegradation: 0.24 percent Total sludge adsorption: 19.84 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 0.00106 2.56 1000 Water 4.45 4.32e+003 1000 Soil 94.6 8.64e+003 1000 Sediment 0.971 3.89e+004 0 Persistence Time: 7.64e+003 hr
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